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

A4项目旨在深入了解无机-有机杂化材料中的原子界面。为此，我们利用基于密度泛函理论的计算方法，在电子和原子水平上研究了有机功能化金属氧化物纳米粒子的模型体系。例如，确定了不同配体或缺陷对杂化材料界面结构和力学性能的影响。对于更全面的方法，原子结果通过将它们用作输入参数或用于在更大尺度上验证模拟，从而形成多尺度建模方法的基础。

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.