Computational Studies of Transition Metal Nanoalloys

• Main Author: Borbón, Lauro Oliver Paz (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2011.
• Series: Springer Theses ; 1
• Subjects: Chemistry.; Chemistry, Physical and theoretical.; Catalysis.; Nanochemistry.; Theoretical and Computational Chemistry.

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-t...

Table of Contents:

• Introduction
• Theoretical Background and Methodology
• 34-atom Pd-Pt Clusters
• 98 atom Pd-Pt nanoalloys
• 38-atom binary clusters
• Chemical ordering of 34-atom Pd-Pt nanoalloys
• Theoretical study of Pd-Au clusters
• Chemisorption on metal clusters and nanoalloys
• Conclusions and Future Work.