Large Scale Simulations on Carbon Allotropes (C01)

• Subject Area: Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: from 2012 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 182849149

Structural, mechanical and chemical properties and the chemical reactivity of carbon allotropes will be studied by large-scale atomistic force-field and quantum-mechanical molecular dynamics simulations and geometry optimizations. The focus will be on including explicitly the liquid environment in mechanistic studies of the wet-chemical covalent and non-covalent functionalization of fullerenes, carbon nanotubes and graphene and on investigating the on-surface synthesis of rationally designed novel flat and curved carbon structures by carbon atom linking in dehydrogenation reactions. This will involve extensive force-field simulations for conformational sampling of flexible molecular assemblies and ab initio molecular dynamics for elucidating mechanisms of chemical reactions, supported by acceleration methods such as metadynamics for obtaining free energies and by exploiting QM/MM approaches.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 953: Synthetic Carbon Allotropes
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Heads: Professor Dr. Timothy Clark, until 7/2017; Professor Dr. Bernd Meyer