Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters

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摘要 Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag₂～Ag₉, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, is energetically preferred. The adsorption energies of HCN on the silver clusters reach a local maximum at n = 4, which is only about 0.450 eV, indicating that the adsorbed HCN molecule is weakly perturbed. The adsorbed C–N and C–H stretching frequencies are blue- and red-shifted compared with the values of free HCN, respectively.

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	胡建明
	王大川
	赵勇刚
	李奕
	章永凡

关键词 ： density functional theory, HCN, adsorption, silver clusters

Abstract：Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag₂～Ag₉, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, is energetically preferred. The adsorption energies of HCN on the silver clusters reach a local maximum at n = 4, which is only about 0.450 eV, indicating that the adsorbed HCN molecule is weakly perturbed. The adsorbed C–N and C–H stretching frequencies are blue- and red-shifted compared with the values of free HCN, respectively.

Key words： density functional theory HCN adsorption silver clusters

收稿日期: 2013-06-24 出版日期: 2013-09-23

基金资助:The project was supported by the National Natural Science Foundation of China (21203027, 21073035, 21373048), and Funds of Fujian Province (2012J01032, 2012J01041) and Fuzhou University (2012-XQ-11)

通讯作者: 李奕: liy99@fzu.edu.cn E-mail: liy99@fzu.edu.cn

作者简介: 李奕: liy99@fzu.edu.cn

引用本文:

胡建明;王大川;赵勇刚;李奕;章永凡 . Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters[J]. 结构化学, 2014, 33(2): 228-236.
HU Jian-Ming;WANG Da-Chuan;ZHAO Yong-Gang;LI Yi;ZHANG Yong-Fan. Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2014, 33(2): 228-236.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2014/V33/I2/228

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