Density Functional Study of Hydrogen Binding on Gold and Silver−Gold Clusters

A theoretical study was carried out on the binding of hydrogen on small bimetallic Ag m Au n (m + n ≤ 5) and pure Au n (n ≤ 5) clusters with neutral, negative, and positive charge state. It is found that the composition and charge state of clusters have strong influence on the most favorable binding...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-04, Vol.114 (14), p.4917-4923
Main Authors: Zhao, Shuang, Ren, YunLi, Ren, YunLai, Wang, JianJi, Yin, WeiPing
Format: Article
Language:English
Subjects:
A: Dynamics, Clusters, Excited States
Gold - chemistry
Hydrogen - chemistry
Hydrogen Bonding
Models, Molecular
Molecular Conformation
Quantum Theory
Silver - chemistry
Thermodynamics
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Summary:A theoretical study was carried out on the binding of hydrogen on small bimetallic Ag m Au n (m + n ≤ 5) and pure Au n (n ≤ 5) clusters with neutral, negative, and positive charge state. It is found that the composition and charge state of clusters have strong influence on the most favorable binding site. The adiabatic ionization potentials, electron affinities, and hydrogen binding energies of cluster hydrides increase with the Au content increasing for the given cluster size. The cationic silver−gold cluster hydrides prefer ejection of Au-containing products whereas the anionic silver−gold cluster hydrides prefer ejection of Ag-containing products. The magnitude of metal−H frequency in combination with the metal−H bond length indicates that, with the same type of the binding site, the Au−H interaction is stronger than the Ag−H interaction.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp910230p