Lauro Oliver Paz Borbón's Computational Studies of Transition Metal Nanoalloys PDF

By Lauro Oliver Paz Borbón

the point of interest of this thesis is the computational modelling of transition steel bimetallic (nanoalloy) clusters. extra particularly, the research of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a number of tens of atoms within the gasoline section. the writer used a mix of world optimization ideas - coupled with a Gupta-type empirical many-body strength - and Density practical concept (DFT) calculations to review the constructions, bonding and chemical ordering, in addition to examine the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This learn is very proper to experimental catalytic reviews and has led to greater than seven courses in foreign journals.

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Computational Studies of Transition Metal Nanoalloys (Springer Theses) by Lauro Oliver Paz Borbón

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