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

金属氧化物表面上金属团簇的结构研究从理论和实验角度都引起了相当大的关注，因为它们旨在制备纳米催化剂、纳米电子器件以及在医学上的应用。特别是金纳米颗粒表现出催化活性，因此对理解它们的结构-性质关系有很大的兴趣。当粒子沉积在平坦的氧化镁表面上时，在计算研究中发现了各种结构基序。在观察到的结构中，开放式金字塔笼被认为是最稳定的。该项目的目的是将支撑金颗粒的结构分析扩展到阶梯氧化镁表面。这应该有助于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位置（如步骤）上成功。因此，步骤中的特定簇结构应该与它们的催化活性有关。利用平面波Quantum-Espresso程序包进行周期性超级单体密度泛函计算，研究氧化镁上的金团簇。

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.