TY  - BOOK
AU  - Borbón,Lauro Oliver Paz
ED  - SpringerLink (Online service)
TI  - Computational Studies of Transition Metal Nanoalloys
T2  - Springer Theses
SN  - 9783642180125
AV  - QD450-801 
U1  - 541.2 23
PY  - 2011///
CY  - Berlin, Heidelberg
PB  - Springer Berlin Heidelberg
KW  - Chemistry
KW  - Catalysis
KW  - Nanochemistry
KW  - Theoretical and Computational Chemistry
N1  - 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
N2  - 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
UR  - http://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-3-642-18012-5
ER  -