Electronic structure calculations of sub-nanometer oxide-supported transition metal particles

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The project aims at increasing our understanding of the structure, bonding and electronic properties of small sub-nanoscale transition metal species supported on surfaces of technologically important oxide substrates, like Mg0, Al203, TiO2 und SiO2. For this purpose, high-level density functional calculations of adequately embedded surface cluster models will be carried out, using the parallel computer code PARAGAUSS developed in the group of the applicant. This program provides various features, advantageous for the goals of the project, e.g. a consistent embedding for oxide substrate clusters, self-consistent treatment of scalar relativistic and spin-orbit effects, options for calculating excitation energies and electronic g tensors. This theoretical effort will supplement experimental projects within the priority program, e.g. by U. Heiz, University of Ulm, and W. Wurth, University of Hamburg. During the first funding period, work will focus on the geometric and electronic structure as well as various spectroscopic parameters of two types of supported metal systems that exhibit pronounced quantum size effects: (i) low nuclearity clusters of high-spin atoms of the Fe, Co and Ni subgroups on the well-characterized substrate MgO, emphasizing the influence of surface irregularities; (ii) small particles of the coinage metals on varying supports, tracing the specificity of the oxide support for interactions with the deposits.