Computational Studies of Transition Metal Nanoalloys formatIsbn:Softcover - 9783642267628 einige Länder

einige Länder

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Abstract: Diese Arbeit setzt sich mit Möglichkeiten auseinander

Computational Studies of Transition Metal Nanoalloys formatIsbn:Softcover - 9783642267628 einige LänderThe 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