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

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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.