Computational Studies of Transition Metal Nanoalloys formatIsbn:Hardcover - 9783642180118 an seiner Fahrt im Heißluftballon

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Puschkin: Eugen Onegin

Universität Hamburg (Allgemeine Erziehungswissenschaft)

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Computational Studies of Transition Metal Nanoalloys formatIsbn:Hardcover - 9783642180118 an seiner Fahrt im HeißluftballonThe focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd Pt, Ag Pt, Au Au and Pd Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques coupled with a Gupta type empirical many body potential and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as