[PDF.28lh] Computational Studies of Transition Metal Nanoalloys (Springer Theses)

Computational Studies of Transition Metal Nanoalloys (Springer Theses)

[PDF.pc97] Computational Studies of Transition Metal Nanoalloys (Springer Theses)

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 |  Lauro Oliver Paz Borbon |  2013-04-19 |  2013-04-21 | Original language:English | PDF # 1 |  9.25 x.41 x6.10l,.57 | File type: PDF | 156 pages

 | Computational Studies of Transition Metal Nanoalloys

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The 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 investigate the chemiso...

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