Computational Studies of Transition Metal Nanoalloys formatIsbn:Hardcover - 9783642180118 A Handbook to the Game-Birds

A Handbook to the Game-Birds - Vol

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Computational Studies of Transition Metal Nanoalloys formatIsbn:Hardcover - 9783642180118 A Handbook to the Game-BirdsThe 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