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

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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.