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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Computational Studies of Transition Metal Nanoalloys (Paperback, 2011 ed.)
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Computational Studies of Transition Metal Nanoalloys (Paperback, 2011 ed.)
Series: Springer Theses
Expected to ship within 10 - 15 working days
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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 chemisorptions of hydrogen and
carbon monoxide on bimetallic clusters. This research is highly
relevant to experimental catalytic studies and has resulted in more
than seven publications in international journals.
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