Theoretical structure investigations of gold nanoparticles on a stepped magnesium oxide surface

金属氧化物表面金属团簇的结构研究在纳米催化剂、纳米电子器件的制备以及医学应用等方面都引起了理论和实验的广泛关注，尤其是金纳米粒子具有催化活性，因此研究其结构与性质的关系具有重要意义。当颗粒沉积在平坦的氧化镁表面上时，在计算研究中已经发现了各种结构图案。开放的金字塔笼被认为是最稳定的观察到的structures.本项目的目的是将这种结构分析的支持金颗粒也阶梯氧化镁表面。这应该与实验结果进行更现实的比较，因为颗粒的生长优先在缺陷部位如台阶上成功。因此，特定的簇结构的步骤应该是相关的，其催化活性。金团簇在氧化镁将研究通过定期的超原胞密度泛函计算与平面波Quantum-Espresso程序包。

Structure investigations of metal clusters on metal oxide surfaces have attracted considerable attention from both theoretical and experimental view, since they aim at the preparation of nanocatalysts, nanoelectronic devices and also at medical applications.Gold nanoparticles in particular exhibit catalytic activity, hence there is enormous interest in understanding their structure-property relationship. A variety of structural motifs have been found in computational studies when the particles are deposited on a flat magnesium oxide surface. Open pyramidal cages are proposed to be the most stable amongst the observed structures.The aim of this project is to extend this structure analysis of supported gold particles also to a stepped magnesium oxide surface. This should serve for a more realistic comparison with experimental results, since the growth of particles succeeds preferentially on defect sites like steps. Hence, the specific cluster structure at steps should be relevant for their catalytic activity.Gold clusters on magnesium oxide will be studied by means of periodic supercell Density Functional calculations with the plane wave Quantum-Espresso program package.