A density functional theory based method to quantify energetic contributions to the chemical bond in periodic systems

化学键概念使科学家能够分类、理解和解释关于化合物的大量信息，并预测新的、有希望的合成目标。由于化学键不是唯一定义的量，基于量子化学研究的分析方法在分子化学中占有重要地位，但在表面和固态科学中远远落后。然而，为了理解现有的体系、确定趋势和预测未来的实验方向，需要对固体中的表面-吸附相互作用和键合进行全面的描述。将键能作为化学键的驱动力的分析方法在这方面是非常有前途的。在这个项目中，对分子体系建立的能量分解分析方法(EDA)将在周期框架下实现，并扩展到轨道分辨电荷和能量联合分析(EDA-NOCV)。最初，该方法的性能将在原型分子晶体和表面吸附化合物中进行测试。这使得能够扩展到更复杂的系统，并在正在进行的和未来的项目中应用该方法。

Chemical bonding concepts enable scientists to categorize, understand and interpret the vast information existent about chemical compounds and predict new, promising targets for synthesis. Since a chemical bond is not an uniquely defined quantity, methods for analysis based on quantum chemical investigations have a prominent place in molecular chemistry but are far less developed in surface and solid-state science. However, a comprehensive picture of surfaceadsorbate interactions and bonding in solids is needed to understand existing systems, establish trends and predict future directions for experiments. Analysis methods focussing on the bond energy as the driving force for chemical bonding are very promising in this respect. In this project, the energy decomposition analysis method (EDA) well-established for molecular systems will be implemented in a periodic framework and extended to an orbital-resolved combined charge- and energy-analysis (EDA-NOCV). Initially, the performance of the method will be tested for prototype molecular crystals and surface-adsorbate complexes. This enables an extension toward more complex systems and application of the method in ongoing and future projects.