Navigation

Projects

The following data is an export of the research information system CRIS.

Current research projects at the Department of Chemistry and Pharmacy

  • SPP 2074 Fundamental multiscale investigations for improved calculation of the service life of solid lubricated rolling bearings
    (Third Party Funds Single)
    Term: 1. April 2019 - 31. March 2022
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    URL: https://www.uni-kl.de/spp2074/projekte/projekt-11/
    The project aims at gathering the fundamental knowledge required for improving the calculation of the service life of solid lubricated rolling bearings, which are typically used in vacuum pumps and rotating
    anodes of medical X-Ray devices. The project will specifically focus on MoS2 tribological coatings. The only service life calculation model available up to date relies on an empirical approach, based on the assessment of the wear rate from macroscopic contact parameters such as load and sliding distance. This model does not capture important processes, such as the progressive transfer and redeposition of coating material onto the uncoated counterpart. The proposed investigations will enable the development of a mechanistic model taking into account the influence of the microstructure, texture and stoichiometry of the coating and relying only marginally on empirical parameters. The primary challenge consists into identifying the fundamental mechanisms governing the deformation of the coating during rolling contact and understanding the consequences in term of material removal, as well as its transfer and deposition onto the uncoated counter-part. This goal will be met by implementing a multi-scale approach closely combining experimental
    characterizations with computer simulations. The investigations will focus on two different MoS2 PVD coatings: the first one featuring a strongly basal texture associated with a coarse microstructure and the
    second one a weak texture associated with a fine columnar microstructure. The tribological behavior of these coatings will be investigated at the macroscopic scale by twin-disc tests performed under realistic service conditions. Interrupted monitoring by electron microscopy and atom probe tomography will allow assessing the structural and crystallographic evolution of the coating at the micro and nanoscale as a function of the loading duration. Micromechanical testing will furthermore provide direct insights into the associated deformation and material removal processes. The underlying fundamental mechanisms will finally be revealed by atomistic simulations. As these account for the observed transformation of the coating, they are ultimately responsible for its lifetime, which impliesthat their knowledge will enable formulating a mechanistic model for the service life prediction of MoS2 solid lubricated rolling bearings. The success odds of this project are very high, as the combined expertise of the project partners reaches from tribological
    characterization to material characterization, micromechanics, as well as atomistic simulations of surface chemical processes and deformation.
  • Chemie für die 3D-Spintronik
    (Third Party Funds Single)
    Term: 1. March 2019 - 28. February 2022
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
  • Organic-Inorganic Hybrid Heterojunctions in Extremely Thin Absorber Solar Cells Based on Arrays of Parallel Cylindrical Nanochannels
    (Third Party Funds Single)
    Term: 1. July 2018 - 30. June 2020
    Funding source: EU - 8. Rahmenprogramm - Horizon 2020
  • Katalytische und elektrochemische Wiedergabe von in verspannten organischen Verbindungen gespeicherter Sonnenenergie
    (Third Party Funds Single)
    Term: 1. June 2018 - 31. May 2021
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
  • A preparative approach to geometric effects in innovative solar cell types based on a nanocylindrical structure
    (Third Party Funds Single)
    Term: 1. September 2015 - 31. August 2020
    Funding source: ERC Consolidator Grant

  • Human body odours: exploring chemical signatures
    (FAU Funds)
    Term: 1. April 2019 - 31. March 2021

  • Fracture in Polymer Composites: Nano to Meso
    (Third Party Funds Group – Sub project)
    Overall project: Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)
    Term: 2. January 2019 - 30. June 2023
    Funding source: DFG / Graduiertenkolleg (GRK)
    URL: https://www.frascal.research.fau.eu/home/research/p-3-fracture-in-polymer-composites-nano-to-meso/
    The abrasion and fracture toughness of polymers can considerably be
    increased by adding hard nanoparticles such as silica. This is
    mainly caused by the development of localized shear bands, initiated by
    the stress concentrations stemming from the inhomogeneity of the
    composites. Other mechanisms responsible for toughening are debonding of
    the particles and void growth in the polymer matrix. Both phenomena
    strongly depend on the structure and chemistry of the polymers and shall
    be explored for branched networks (epoxy) and matrices of nestled
    fibres (cellulose, aramid).The goal of the present project is to develop and apply dynamics
    simulation approaches to understanding polymer-nanoparticle and
    polymer-polymer interactions at i) the atomic scale and ii) at larger
    scales using coarse-graining.
  • Teilprojekt P1 – Chemistry at the Crack Tip
    (Third Party Funds Group – Sub project)
    Overall project: Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)
    Term: 2. January 2019 - 30. June 2023
    Funding source: DFG / Graduiertenkolleg (GRK)
    URL: https://www.frascal.research.fau.eu/home/research/p1-chemistry-at-the-crack-tip/
    The chemical environment can critically affect the fracture processes,
    leading to subcritical crack growth. The inner surfaces of
    the cracks are covered by adsorbates from the surrounding liquid or gas
    phase. When bonds break in the course of crack propagation, these
    adsorbates strongly react with the newly created surfaces, for example,
    by saturating the broken bonds. Examples are stress corrosion cracking
    in metals and semiconductors or the moisture-driven crack growth in
    silica. In both cases, the crack propagation induces and drives the
    incorporation of oxygen species, leading to an oxidation/hydroxylation
    of the inner surfaces, which completely alters the chemistry at the
    crack tip.In this project we propose to study the complex interplay between bond
    breaking at the crack tip and the adsorption/bond saturation with
    molecules from the environment by MD simulations. The aim is to obtain
    mechanistic insights into environmentally-assisted fracture for model
    ceramic materials.
  • Teilprojekt P8 - Fracture in Polymer Composites: Meso to Macro
    (Third Party Funds Group – Sub project)
    Overall project: Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
    Term: 2. January 2019 - 30. June 2023
    Funding source: DFG / Graduiertenkolleg (GRK)
    URL: https://www.frascal.research.fau.eu/home/research/p-8-fracture-in-polymer-composites-meso-to-macro/
    The mechanical properties and the fracture toughness of polymers can be
    increased by adding silica nanoparticles. This increase is
    mainly caused by the development of localized shear bands, initiated by
    the stress concentrations due to the silica particles. Other mechanisms
    responsible for the observed toughening are debonding of the particles
    and void growth in the matrix material. The particular mechanisms depend
    strongly on the structure and chemistry of the polymers and will be
    analysed for two classes of polymer-silica composites, with highly
    crosslinked thermosets or with biodegradable nestled fibres (cellulose,
    aramid) as matrix materials.The aim of the project is to study the influence of different mesoscopic
    parameters, as particle volume fraction, on the macroscopic fracture
    properties of nanoparticle reinforced polymers.
  • Teilprojekt P7 - Collective Phenomena in Failure at Complex Interfaces
    (Third Party Funds Group – Sub project)
    Overall project: Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
    Term: 2. January 2019 - 30. June 2023
    Funding source: DFG / Graduiertenkolleg (GRK)
    URL: https://www.frascal.research.fau.eu/home/research/p-7-collective-phenomena-in-failure-at-complex-interfaces/
    Interface failure in both tension and shear is characterized by a
    dynamic interplay of local processes (breaking of bonds, interface
    contacts or – in case of frictional interfaces – asperities) and
    long-range elastic load re-distribution which may occur either
    quasi-statically or in a dynamic manner associated with wave propagation
    phenomena and can be mapped onto a network of partly
    break-able load transferring elements. This interplay may give rise to
    complex dynamics which are strongly influenced by contact geometry and
    also the chemical properties of the interface. A particularly simple
    case is the transition from static to sliding friction between
    continuous bodies where such dynamic collective phenomena are being
    discussed under the label of ‘detachment waves’.The goal of P7 is to generalize this concept of ‘detachment waves’ to
    general problems of failure of frictional or adhesive joints, and to
    interfaces and bodies which possess a complex multi-scale chemical or
    geometrical structure, including hierarchical geometrical structures as
    encountered in biosystems.
  • Additive Fertigung positiver Elektrodengerüste, Oberflächenpräparation und Katalysatorbeschichtung
    (Third Party Funds Group – Sub project)
    Overall project: Auslegungsgrundlagen einer tubulären, mittels additiver Methoden und Extrusion gefertigten Elektrolysezelle
    Term: 1. January 2019 - 31. December 2022
    Funding source: BMBF / Verbundprojekt
  • Graphene-Based Revolutions in ICT And Beyond
    (Third Party Funds Group – Sub project)
    Overall project: Graphene-Based Revolutions in ICT And Beyond
    Term: 30. March 2015 - 29. December 2020
    Funding source: Future and Emerging Technologies (FET)
    This Flagship aims to take graphene and related layered materials from a state of raw potential to a point where they can revolutionize multiple industries - from flexible, wearable and transparent electronics, to new energy applications and novel functional composites.Our main scientific and technological objectives in the different tiers of the value chain are to develop material technologies for ICT and beyond, identify new device concepts enabled by graphene and other layered materials, and integrate them to systems that provide new functionalities and open new application areas.These objectives are supported by operative targets to bring together a large core consortium of European academic and industrial partners and to create a highly effective technology transfer highway, allowing industry to rapidly absorb and exploit new discoveries.The Flagship will be aligned with European and national priorities to guarantee its successful long term operation and maximal impact on the national industrial and research communities.Together, the scientific and technological objectives and operative targets will allow us to reach our societal goals: the Flagship will contribute to sustainable development by introducing new energy efficient and environmentally friendly products based on carbon and other abundant, safe and recyclable natural resources, and boost economic growth in Europe by creating new jobs and investment opportunities.

Completed research projects at the Department of Chemistry and Pharmacy

  • New hybrid-nanocarbon allotropes based on soluble fullerene derivatives in combination with carbon nanotubes and graphene. Application in organic solar cells and biomaterials.
    (Third Party Funds Single)
    Term: 1. May 2017 - 30. April 2019
    Funding source: European Fellowships (EF)
    The overarching goal of the Hy-solFullGraph project is to undertake, from a molecular level, the synthesis of new functional hybrid materials based on carbon allotropes with outstanding properties. Synthetic carbon allotropes (SCAs) are regarded to be among the most promising candidates for future high performance materials. Precise control of the derivatisation will play a key role in tailoring their solubility and reactivity to maximise the advantages of their outstanding …
  • Three-dimensional nano-architectured electrode coupled to molecular co-catalysts for photoelectrochemical energy conversion
    (Third Party Funds Single)
    Term: 1. July 2016 - 30. June 2017
    Funding source: Bayerische Staatsministerien
  • PPP Frankreich
    (Third Party Funds Single)
    Term: 1. January 2016 - 31. December 2017
    Funding source: Deutscher Akademischer Austauschdienst (DAAD)
  • Developement of atomic layer deposition processes for gallium oxide and indium oxide
    (Third Party Funds Single)
    Term: 1. June 2015 - 31. January 2016
    Funding source: Industrie
  • Mechanistic clarification of the elementary reaction steps involved in the metalloporphyrins-catalyzed oxidation of hydrogen sulfide under aerobic aqueous conditions
    (Third Party Funds Single)
    Term: 1. August 2014 - 1. August 2017
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    H2S is a highly toxic and corrosive environmental pollutant, which removal is necessary for pollution control and processing requirements in industry. In our recently filed patent (WO2012175630 A1 20121227) we describe an invention demonstrating that specially modified water soluble Fe, Mn, Co and Ni porphyrins (in particularly, highly positively charged ones) can be used for very efficient catalytic oxidation of H2S by O2 in pH neutral media. There is no need for separate catalyst re-oxidation, because catalysts are automatically regenerated by O2 present in the surrounding medium at ambient conditions. The catalytic reaction transforms H2S into either solid (elemental sulfur) or soluble products (sulfite/thiosulfate), the choice of which can be tuned by choosing appropriate pH conditions. But, elementary reaction steps behind the catalytic activity of certain metalloporphyrins, as well as the character of the intermediate species and the rate-determining steps are completely unknown. Elucidation of these points will provide the understanding of the factors that are responsible for the catalytic vs. stoichiometric reactivity of different types of metalloporphyrins. As scientists we are not just satisfied with a potential application of our findings and therefore we seek for mechanistic explanations on molecular level to rationally design catalytically active metal complexes based on understanding of their kinetic, thermodynamic, solution and redox behavior. Thus, the proposed studies involve careful examination and kinetic/thermodynamic analysis of each reaction step occurring in the course of the oxidation of the H2S/HS¿ mixtures at different pH by O2, with the application of selected series of water-soluble metalloporphyrins as catalysts. Moreover, the intended investigations will be associated with the identification and characterization of the chemical nature of the reactive intermediates responsible for the oxidation events, as well as with the examination of the catalytic ability of the active species as a function of various factors originating both from the chemical identity of the applied porphyrin catalyst (effects of the porphyrin ring, metal center, its spin-state and axial ligands) and from the selected reaction conditions (temperature, pH or polarity of the reaction medium, concentration of dioxygen and catalyst, etc). Special attention will be paid to the redox properties of the investigated highly charged metalloporphyrins as a function of pH and axial ligands, in order to address the question of inner- vs. outer-sphere electron transfer mechanism. Such systematic mechanistic studies of the catalytic H2S oxidation by metalloporphyrins at the molecular level have not yet been addressed in the literature. Besides the relevance in terms of environmentally and economically acceptable technologies, proposed research will also lead to advances in our understanding of biological effects of H2S.
  • Waschkraftverstärker 2 - Fortsetzung
    (Third Party Funds Single)
    Term: 1. October 2012 - 31. October 2013
    Funding source: Industrie
  • Elektrodenablagerungen
    (Third Party Funds Single)
    Term: 15. August 2012 - 14. August 2013
    Funding source: Siemens AG
  • Cobalt Oxide Model Catalysis Across the Materials and Pressure Gap (COMCAT)
    (Third Party Funds Single)
    Term: 1. August 2012 - 31. August 2017
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    Cobalt oxide has recently turned out to be a novel, highly active heterogeneous catalyst for key processes in future energy and environmental technology. This includes e.g. low-temperature CO oxidation, the related PROX reaction (preferential oxidation of CO in excess H2), the total oxidation of VOCs (volatile organic compounds), and the reforming of hydrocarbon oxygenates for hydrogen production. Most importantly, cobaltoxide- based catalysts hold a unique potential for replacing or reducing the demand for critical materials (noble metals and rare earth oxides). Despite these outstanding prospects, the origin of the surprising cobalt oxide surface chemistry has remained a mystery up to date. Neither the extreme dependence of activity on surface structure nor the mechanisms by which metal (e.g. Pd) and oxide (e.g. CeO2) modifiers enhance stability and activity are truly understood. The aim of this joint project is to acquire an understanding of the catalytic activity of cobalt oxide materials at the molecular level. Towards this aim the project partners bring together the complementary expertise for a state-of-the-art model catalysis (surface science) approach: (A) the atomic-level structural characterization of reactive sites on complex model catalysts, (B) mechanistic and microkinetic studies of catalytic reactions under UHV conditions, and (C) transfer of this knowledge to realistic reaction conditions by in-situ spectroscopy up to realistic ambient pressure conditions. We will take advantage of the leading expertise of one project partner in preparation of ordered cobalt oxide films, providing access to a unique library of bulk and surfaces structures. We will probe adsorption and reaction on these surface structures, characterize relevant defects at the atomic scale with respect to their geometric and electronic properties, and subsequently modify these structures by metal (Pd) and oxide (CeO2) cocatalysts. In this project, we will mainly focus on low-temperature CO-oxidation and PROX, but perform first explorative work towards oxidation and reforming reactions. Simultaneously, we will cross the materials gap and the pressure gap for cobalt oxide catalysts for the first time and, finally, link the obtained knowledge to industrial-grade powder catalysts by in-situ spectroscopy from UHV to realistic reaction conditions. The interdisciplinary approach of this project will allow us to identify structure-functionality relationships of catalytic processes at an unprecedented level of detail and will guide rational strategies towards future development of complex multifunctional cobalt oxide catalysts.
  • Large Scale Production, Cloning, Chemical Functionalization and Materials Applications of Graphene
    (Third Party Funds Single)
    Term: 1. February 2010 - 31. January 2015
    Funding source: EU - 7. RP / Ideas / ERC Advanced Investigator Grant (AdG)
    We propose the development of modern wet chemical concepts for the mass production and chemical modification of graphene - a rapidly rising star on the horizon of materials science - opening the door for superior but still elusive applications such as transparent electrodes, field effect transistors, solar cells, gas sensors and polymer enforcement. Owing to its spectacular electronic properties graphene is expected to be the most promising candidate to replace classical Si-technology and no longer requires any further proof of its importance in terms of fundamental physics. However, fully exploiting the proposed applications requires the availability of processable graphene in large quantities, which generally has been considered to be an insurmountable challenge. This is where the GRAPHENOCHEM project sets in. Our laboratory has been pioneering and is at the forefront of carbon allotrope chemistry. After having investigated basic principles for the functionalization of the 0-dimensional fullerenes and the 1-dimensional carbon nanotubes, which lead to synthesis of numerous examples of derivatives with tailor made properties, we recently started successfully with the investigation of wet chemical approaches for the efficient production of graphene sheets using graphite as an inexpensive starting material. The strategy of GRAPHENOCHEM is to combine chemistry, nanotechnology and materials science to establish highly efficient protocols for the mass production of soluble graphene and the subsequent processing to a whole variety of thins films, composites and devices with outstanding properties. To our knowledge we are the first synthetic organic chemists facing this challenge. We propose to go through the following sequential key objectives, namely: Development of efficient protocols for the mass production of soluble single layer graphene, cloning of graphene, chemical functionalization and doping of graphene, and engineering of graphene based materials and devices.
  • Directed synthesis of graphene nanoribbons
    (Third Party Funds Single)
    Term: 1. August 2008 - 30. August 2011
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    Graphene confined in one dimensional spaces, e.g. ribbons, represents one of the most promising materials for nanoscale semiconductor devices. However, convenient methods of producing such materials on surfaces suitable for device manufacture are lacking. A new oligomer approach to the synthesis of graphene ribbons on semiconductor surfaces is proposed, based upon oxidative aryl-aryl coupling reactions and Diels-Alder chemistry. This method will surpass current approaches based upon high-temperature desilination of silicon carbide or upon high-temperature deposition of carbon atoms for graphene synthesis. Structures will be created through a novel “nanoembossing” technique, which uses hot-tip nanolithography to convert the graphene precursors into functional nanostructures. This technique will take advantage of the tremendous success and extensive literature in synthesizing free-standing graphitic molecules by a number of groups, including those represented here, as well as the new technique of hot-tip nanolithography. The intellectual merit of the proposed activity involves the development of an unprecedented “bottom-up” approach to the synthesis of graphene, using the unique capabilities of a group of four investigators, each of whom supplies a critical piece of technology. The broader impact of the research stems from the potential breakthrough technology proposed, which may open up a new and potentially revolutionary approach to nanocircuit design, and to the strengthening of ties among several heretofore unlinked groups, providing a unique educational experience for Ph.D. students.
  • Schalt- und funktionalisierbare Liposomen und strukturpersistente Mizellen
    (Third Party Funds Single)
    Term: 1. May 2003 - 30. July 2013
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    Amphiphile Lipofullerene (A.L.F.) sind Fullerenhexaaddukte, die mit Alkylketten und mit hydrophilen Dendronen modifiziert sind. Die Dendrone besitzen als Endgruppen Säurefunktionen. Diese Verbindungen besitzen gegenüber herkömmlichen Amphiphilen einige neue Merkmale, die zu deutlich veränderten Eigenschaften der Liposomen führen. Sie bilden sehr stabile Liposomen, die darüber hinaus im Gegensatz zu herkömmlichen leicht in ihren Aggregationseigenschaften durch Veränderung des pH-Wertes manipuliert werden können. A.L.F. wurden bereits als Co-Lipide in Phospholipidliposomen und auch als Membranbaustein in reinen A.L.F.-liposomen verwendet. Ziel ist es diese neuartigen Liposomen zum Transport hydrophober Wirkstoffmoleküle einzusetzen. Der Transport kann entweder durch Einlagerung der Wirkstoffmoleküle im Inneren der Liposomen oder mit Unterstützung von Ankermolekülen auch an der Außenseite der Liposomen stattfinden. Um erfolgreich zu diesem Ziel zu gelangen ist es von entscheidender Bedeutung die Aggregationseigenschaften der schon von uns synthetisierten A.L.F. und den noch zu synthetisierenden A.L.F. mit Anker detailliert zu untersuchen. Dabei soll neben spektroskopischen Methoden wie NMR- oder UV-VIS-Spektroskopie vor allem die Cryo-Transmissions-Elektronenmikroskopie (Cryo-TEM) und statische bzw. dynamische Lichtstreuung (SLS, DLS) zum Einsatz kommen. Mit Hilfe dieser Methoden wird es möglich sein, die Stabilität und Art der Liposomen in Abhängigkeit von Temperatur, Konzentration und pH-Wert zu untersuchen. Mit den genannten Methoden und analytischer und präparativer Chromatographie (reversed Phase HPLC) soll auch die Einlagerung von hydrophoben Molekülen qualitativ und quantitativ nachgewiesen werden.

  • Graphene-based disruptive technologies
    (Third Party Funds Group – Sub project)
    Overall project: Graphene-based revolutions in ICT and beyond
    Term: 1. April 2016 - 31. March 2018
    Funding source: Future and Emerging Technologies (FET)
  • Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
    (Third Party Funds Group – Sub project)
    Overall project: SPP 1807: Control of London dispersion interactions in molecular chemistry
    Term: 1. January 2015 - 1. January 2018
    Funding source: DFG / Schwerpunktprogramm (SPP)
    URL: http://www.uni-giessen.de/fbz/fb08/dispersion
    This joint experimental and theoretical project aims at the development of facile and environmentally friendly organocatalytic multi-step domino reactions exploiting dispersion interactions in these novel systems. We plan to conduct a series of multi-component domino reactions involving readily available nitroolefins and aldehydes, as well as CH-acidic malononitrile already known for its broad application and its versatile use as an exceptionally reactive compound. We will mainly focus on the following three unprecedented reactions: (i) three-component two-step domino Knoevenagel/vinylogous Michael reaction; (ii) three-component five-step branched domino Knoevenagel/nitro-Michael/nitroalkane-Michael/intramolecular condensation/isomerization; (iii) two-component six-step domino Knoevenagel/dimerisation/ intermolecular condensation/intramolecular aza-Michael/intramolecular condensation/ isomerization reaction. Detailed mechanistic investigations will be performed using conventional density-functional methods in conjunction with semiempirical van der Waals corrections as well as novel highly accurate density-functional methods to shed light on the intriguing differences in chemoselectivity, regioselectivity and stereoselectivity in these organocatalysed domino transformations, and, in particular, to understand and exploit the influence of dispersion interaction in these transformations. Taking the envisioned domino reactions as test cases, computational setups for a density-functional based description of organocatalysis will be developed.
  • Mechanical switching of molecules on surfaces
    (Third Party Funds Group – Sub project)
    Overall project: In-situ Characterization of Nanomaterials with Electrons, X-rays/Neutrons and Scanning Probes
    Term: 1. October 2013 - 30. September 2017
    Funding source: DFG / Graduiertenkolleg (GRK)
  • Geometric and electronic structure of metal-organic nanowires
    (Third Party Funds Group – Sub project)
    Overall project: In-situ Characterization of Nanomaterials with Electrons, X-rays/Neutrons and Scanning Probes
    Term: 1. October 2013 - 30. September 2017
    Funding source: DFG / Graduiertenkolleg (GRK)
    Metal-organic charge-transfer complexes based on TCNQ shows exciting electrical or photochemical switching properties, which involves modification of the valence state of TCNQ (TCNQ-/TCNQ°). We use complementary microspectroscopic tools to investigate in-situ the switching behaviour of individual Ag-TCNQ nanocrystals. Structural probes like Nano-XRD and electron diffraction are considered to offer insight into potential structural modifications upon electrical switching.
  • Graphene-Based Revolutions in ICT And Beyond
    (Third Party Funds Group – Sub project)
    Overall project: Graphene-Based Revolutions in ICT And Beyond
    Term: 1. October 2013 - 31. March 2016
    Funding source: EU - 7. RP / Capacities / Kombination Verbundprojekt mit Koordinierungs- und Unterstützungsmaßnahme (CP-CSA)
    This Flagship aims to take graphene and related layered materials from a state of raw potential to a point where they can revolutionize multiple industries - from flexible, wearable and transparent electronics, to new energy applications and novel functional composites.Our main scientific and technological objectives in the different tiers of the value chain are to develop material technologies for ICT and beyond, identify new device concepts enabled by graphene and other layered materials, and integrate them to systems that provide new functionalities and open new application areas.These objectives are supported by operative targets to bring together a large core consortium of European academic and industrial partners and to create a highly effective technology transfer highway, allowing industry to rapidly absorb and exploit new discoveries.The Flagship will be aligned with European and national priorities to guarantee its successful long term operation and maximal impact on the national industrial and research communities.Together, the scientific and technological objectives and operative targets will allow us to reach our societal goals: the Flagship will contribute to sustainable development by introducing new energy efficient and environmentally friendly products based on carbon and other abundant, safe and recyclable natural resources, and boost economic growth in Europe by creating new jobs and investment opportunities.
  • Theory
    (Third Party Funds Group – Sub project)
    Overall project: FOR 1878: funCOS - Functional Molecular Structures on Complex Oxide Surfaces
    Term: 1. August 2013 - 1. August 2016
    Funding source: DFG - Forschergruppen
    URL: http://www.funcos.uni-erlangen.de/

    With the help of electronic structure calculations, the project aims at a comprehensive theoretical understanding at the microscopic level of the adsorbate-substrate and adsorbate-adsorbate interactions of functionalized organic molecules on structured oxide surfaces, which eventually shall enable a controlled formation of organic films with specific structural, electronic and optical properties. The first basic interaction, the adsorbate-substrate interaction, is the bonding of organic molecules to pristine oxide surfaces or to low-coordinated sites on structured oxide substrates and the variation of this binding by different linker groups that modify the bonding geometry and strength, which, subsequently, may influence the second important interaction, the adsorbate-adsorbate interaction, as well as the diffusion kinetics and structure formation. The different interactions shall be calculated and analyzed with density-functional methods supplemented by Van-der-Waals corrections and, where necessary, by Hubbard-U approaches. For the investigation of structure formation also semi-empirical methods shall be employed, which enable the treatment of large molecular assemblies on structured oxide surfaces. Adsorbed organic molecules may show new photo-physical and electronic properties originating from the interaction of their frontier states with the substrate electronic structure. Another aim of the project is to analyze and understand these modifications of the molecules and to unravel possible charge transfer processes between the adsorbate and the substrate that are pivotal for applications encompassing photovoltaics, sensing, illumination, and photo-chemistry. To that end, based on density-functional calculations, time-dependent density-functional methods and many-body perturbation-theory methods shall be applied.

     

  • Materials for a Magnetic Memory in Three Dimensions
    (Third Party Funds Group – Sub project)
    Overall project: Materials for a Magnetic Memory in Three Dimensions
    Term: 1. December 2012 - 30. November 2016
    Funding source: EU - 7. RP / Cooperation / Verbundprojekt (CP)
    M3d is a FP7 European project aiming at developing advanced magnetic materials suitable for designing a data storage solution in three dimensions (3D). Conventional planar (2D) devices are expected to reach the limits of scaling within less than a decade, so that long-term massive progress could only be achieved by exploiting the third dimension. We will develop the materials needed for such 3D memories based on magnetic shift-register devices, namely dense arrays of vertical magnetic wires in a matrix (race-track memory, IBM patent). In this concept series of bits are shifted along each wire, requiring only one read/write element per wire. Synthesis will rely largely on bottom-up routes to minimize production costs. In order to minimize risks, several strategies will be explored both for coding bits, data shifting, read&write schemes. We address NMP data storage call targets density (5-50Tbit/in2), and reasonable cost per Tbit (2-20€), going beyond the scalability of all-planar devices while remaining competitive in terms of speed and energy consumption (1-10GHz with zero seek time; 10-100 pJ/bit). In all four targets, 3D magnetic memories promise to outperform Hard Disk Drives, providing more storage capacity with less energy consumption. The project brings together relevant leading academic research groups in Europe. Two SMEs are also partners, one for material development (SmartMembranes, world leader in self-organized anodized products), and the European leader in Magnetic-RAM development, Crocus Technology.
  • Verbundvorhaben TubulAir+-: Schlüsseltechnologien für eine kostengünstig zu fertigende, mikrotubuläre Redox Flow-Batterie
    (Third Party Funds Group – Sub project)
    Overall project: Verbundvorhaben TubulAir+-: Schlüsseltechnologien für eine kostengünstig zu fertigende, mikrotubuläre Redox Flow-Batterie
    Term: 1. November 2012 - 31. August 2017
    Funding source: BMBF / Verbundprojekt
  • Unifying Concepts for the Chemistry of Synthetic Carbon Allotropes (A01)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 953: Synthetic Carbon Allotropes
    Term: 1. January 2012 - 1. January 2015
    Funding source: DFG / Sonderforschungsbereich (SFB)
    Das Projekt A1 stellt die Materialbasis für drei Verbindungsklassen (synthetic carbon allotropes – SCA) des SFB sicher, nämlich 1) Fullerene, 2) Kohlenstoffnanoröhren und 3) Graphen und jeweils deren Derivate. Das Projekt ist in drei Arbeitspakete (WPs) unterteilt. Im WP1 wird der erste systematische Zugang zu SCA-Hydriden und –Carboxylaten, einschließlich der Entwicklung von Wasserstoff-Speicher-Systemen, der Postfunktionalisierung und dem effizienten Trennen von metallischen und halbleitenden Kohlenstoffnanoröhren ausgearbeitet werden. Nicht-kovalente Funktionalisierung von SCAs mit verschiedenen Familien von Rylenen ist Gegenstand von WP2. In WP3 werden weitere spezifische SCA-Architekturen, wie kovalente Fulleren-Cluster und hierarchisch geordnete inter-SCA-Architekturen synthetisiert werden.
  • Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 953: Synthetic Carbon Allotropes
    Term: 1. January 2012 - 1. January 2015
    Funding source: DFG / Sonderforschungsbereich (SFB)
    URL: https://www.chemistry.nat.fau.eu/research/dfg/sfb953/
    Im Projekt sollen Kohlenstoffmaterialien, Fullerene, Polyine, Graphene wie auch bisher noch nicht synthetisierte Kohlenstoffallotrope wie beispielsweise Graphyne mit nichtempirischen elektronischen Strukturmethoden insbesondere etablierten wie neu zu entwickelnden Dichtefunktionalmethoden untersucht werden. Mit dem Ziel neue Kohlenstoffverbindungen und -materialien herzustellen sollen deren Bildung, Struktur und Energetik wie auch ihre spektroskopischen und elektronischen Eigenschaften analysiert und vorhergesagt werden.
  • Large Scale Simulations on Carbon Allotropes (C01)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 953: Synthetic Carbon Allotropes
    Term: 1. January 2012 - 1. January 2015
    Funding source: DFG / Sonderforschungsbereich (SFB)
    Ziel des Projektes ist die Entwicklung und Anwendung von schnellen parametrisierten quantenmechanischen Techniken (semiempirische Molekülorbital-Theorie und Dichtefunktional-basiertes tight binding, TB), um große Aggregate, die Kohlenstoff-Allotrope enthalten, zu berechnen und Reaktionsmechanismen zu bestimmen. Die dynamischen Eigenschaften von flexiblen molekularen Anordnungen werden sowohl mit klassisch-mechanischer als auch mit direkter TB Moleküldynamik und Metadynamik untersucht. Es werden sowohl Systeme aus den experimentellen Projekten untersucht als auch Strukturen, Wellenfunktionen und Elektronendichten für die anderen theoretischen Teilprojekte berechnet.
  • Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
    (Third Party Funds Group – Sub project)
    Overall project: Exzellenz-Cluster Engineering of Advanced Materials
    Term: 1. November 2007 - 31. October 2017
    Funding source: DFG / Exzellenzcluster (EXC)
    URL: https://www.eam.fau.eu/
  • Chiral mono- and bifunctional organic catalysts: A joint experimental-theoretical approach to asymmetric organic synthesis (SPP 1179)
    (Third Party Funds Group – Sub project)
    Overall project: SPP 1179: Organokatalyse
    Term: 1. November 2006 - 1. June 2012
    Funding source: DFG / Schwerpunktprogramm (SPP)
  • Siebenfach/Sechsfach koordinierte Eisen- und Mangankomplexe mit Superoxid-Dismutase-Aktivität als synthetische Enzyme (A 08)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 583: Redoxaktive Metallkomplexe - Reaktivitätssteuerung durch molekulare Architekturen
    Term: 1. July 2004 - 30. June 2012
    Funding source: DFG / Sonderforschungsbereich (SFB)
  • Theoretical Studies on Electron-Transfer Catalysis (C 01)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 583: Redoxaktive Metallkomplexe - Reaktivitätssteuerung durch molekulare Architekturen
    Term: 1. July 2001 - 1. June 2012
    Funding source: DFG / Sonderforschungsbereich (SFB)
  • Porphyrinatometall-Dendrimer-Architekturen als abiotische Modellsystemefür globuläre Hämproteine (B 03)
    (Third Party Funds Group – Sub project)
    Overall project: SFB 583: Redoxaktive Metallkomplexe - Reaktivitätssteuerung durch molekulare Architekturen
    Term: 1. July 2001 - 1. June 2012
    Funding source: DFG / Sonderforschungsbereich (SFB)

  • SFB 953: Synthetic Carbon Allotropes
    (Third Party Funds Group – Overall project)
    Term: 1. January 2012 - 1. January 2015
    Funding source: DFG / Sonderforschungsbereich (SFB)
    Synthetic carbon allotropes such as fullerenes, carbon nanotubes and graphene currently represent one of the most promising materials families with enormous potential for high-performance applications in the fields of nanoelectronics, optoelectonics, hydrogen storage, sensors and reinforcements of polymers based on their unprecedented electronic, optical, mechanical and chemical properties. Because of the almost limitless possibilities of constructing both discrete and extended networks of sp-, sp2- and sp3-hybridised C-atoms, many additional and so far unknown modifications with remarkable properties can be imagined and have been predicted. Tapping these exciting possibilities fully, however, still requires overcoming a number of significant hurdles such as high-yield production methods, sorting and separation, developing synthesis protocols for new carbon allotropes, controlled doping with heteroelements, solubilisation, chemical functionalisation, hierarchically ordered architectures and layer (single and multiple) formation. Hence tremendous interdisciplinary efforts are required that systematically combine the expertise of chemists, physicists, engineers and theoreticians, together with the contributions of high-end analytical instrumentation. The University of Erlangen-Nürnberg hosts probably the largest and most productive pioneering community in Europe or even worldwide at the forefront of carbon allotrope research. As a consequence Erlangen is the ideal place for the Collaborative Research Centre. The programme is structured according to three research areas and two central projects. Research area A "Synthesis and Functionalisation" provides the materials basis of the programme. Chemical functionalisation of existing synthetic carbon allotropes and development of new carbon modifications both lie at the forefront of this effort. The next level within the process chain is the systematic investigation of physical and materials properties and the development of concepts for device fabrication. This is guaranteed by the close interaction with research area B "Electronic, Optical and Structural Properties" and the two scientific central projects on high-resolution electron microscopy and tandem mass spectrometry. This highly integrated and interdisciplinary approach of the Collaborative Research Centre also necessitates a close connection with research area C "Theory". Both classical and quantum mechanical calculations provide the basis for an in-depth understanding of reaction mechanisms, stability as well as electronic, optical, structural and mechanical properties of synthetic carbon allotropes and their derivatives. Moreover, theory will provide some of the most valuable design principles for the exploration of hitherto unknown forms of carbon.