Computational Studies of Transition Metal Nanoalloys

• Κύριος συγγραφέας: Borbón, Lauro Oliver Paz (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2011.
• Σειρά: Springer Theses ; 1
• Θέματα: 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...

Πίνακας περιεχομένων:

• 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.