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

在该项目中，应该用第一性原理电子结构方法，特别是现有的和新开发的密度泛函方法来研究富碳分子、组装体和二维材料，包括尚未合成的具有感兴趣的功能性质的材料。为了开发新的富碳化合物和材料，应分析和预测它们的形成、结构、能量学以及光谱和电子性质。

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.