Formation, Structure, Energetics, and Electronic Properties of Carbon-Rich Molecules and Materials by First-Principles Calculations (C02)

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

Within the project carbon-rich molecules, assemblies, and two-dimensional materials including not yet synthesized materials with interesting functional properties shall be investigated with first-principles electronic structure methods, in particular with existing as well as newly developed density-functional methods. With the aim of developing new carbon-rich compounds and materials their formation, their structures, and their energetics as well as their spectroscopic and electronic properties shall be analyzed and predicted.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 953: Synthetic Carbon Allotropes
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professor Dr. Andreas Görling