Density functional study of AgnPd and AgnPdH clusters |
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| Authors: | Shuang Zhao Yunlai Ren Yunli Ren Jianji Wang Weiping Yin |
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| Affiliation: | 1. School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan 471003, People's Republic of China;2. School of Chemical and Environmental Sciences, Henan Key Laboratory of Environmental Pollution Control, Henan Normal University, Xinxiang, Henan 453007, People's Republic of China |
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| Abstract: | Small AgnPd (n = 5) clusters and their hydrides AgnPdH (n = 5) have been studied by density functional theory calculations. For bare clusters, the structures in which the Pd atom has a maximum number of neighboring Ag atoms tend to be energetically favorable. Hydrogen prefers binding to Ag? Pd bridge site of AgnPd clusters except for Ag5Pd. The binding energy has a strong odd–even oscillation. The electron transfers are from Ag atoms to Pd in bare clusters and are from metal clusters to H in cluster hydrides. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | bimetallic clusters density functional theory hydrogen adsorption |
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