Citation: 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[J]. Chinese Journal of Structural Chemistry, ;2014, 33(2): 228-236. shu

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

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a Command Academy of Fuzhou, the Chinese People's Armed Police Force, Fuzhou 350002, China;
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b College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China;
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c Special Police of China, the Chinese People's Armed Police Force, Beijing 100621, China;
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d Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China

Received Date: 24 June 2013
Available Online: 23 September 2013
Fund Project: The project was supported by the National Natural Science Foundation of China (21203027, 21073035, 21373048) (21203027, 21073035, 21373048)Fuzhou University (2012-XQ-11) (2012J01032, 2012J01041)

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.
- density functional theory,
- HCN,
- adsorption,
- silver clusters
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