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

通过第一性原理计算富碳分子和材料的形成、结构、能量和电子性质（C02）

• 批准号: 209737144
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/209737144?language=en
• 关键词: Formation; Structure; Energetics; Electronic; Properties

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.

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。