Ab initio-based modeling and of electronic and mechanical properties of hybrid interfaces (A04)

项目A4旨在深入了解无机-有机杂化材料中的原子界面。为此，有机官能化的金属氧化物纳米颗粒的模型系统在电子和原子水平上使用计算方法，如基于密度泛函理论的计算进行了研究。例如，不同的配体或缺陷对杂化材料的界面结构和力学性能的影响。对于一个更全面的方法，原子的结果形成的基础上，多尺度建模方法，使用它们作为输入参数或验证更大规模的模拟。

Project A4 aims at a deep understanding of the atomic interfaces in inorganic-organic hybrid materials. For this purpose, model systems of organically functionalized metal-oxide nanoparticles are investigated at the electronic and atomic level using computational methods such as calculations based on density functional theory. For example, influences of different ligands or defects on the interface structure and mechanical properties of hybrid materials are determined. For a more comprehensive approach, the atomic results form the basis for multiscale-modelling approaches by using them as input parameters or for the validation of simulations on larger scales.