科研之友
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摘要
Density functional theory calculations were carried out for hydrogen atom binding on small AgnCum clusters (n + m <= 5). It was found that hydrogen prefers to bind with Cu atoms when both Ag and Cu site coexist in the cluster. In general the binding energies increase with the increasing Cu content for the given cluster size. The metal-H frequencies vary according to the way the metal atoms bound with hydrogen. The most favorable dissociation channels and the corresponding dissociation energies for the most stable bare clusters and cluster hydrides are determined.
- 出版日期2010-11-15
- 单位洛阳理工学院; 洛阳师范学院
