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

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

1.
a Command Academy of Fuzhou, the Chinese People's Armed Police Force, Fuzhou 350002, China;
2.
b College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China;
3.
c Special Police of China, the Chinese People's Armed Police Force, Beijing 100621, China;
4.
d Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
基金项目:
The project was supported by the National Natural Science Foundation of China (21203027, 21073035, 21373048) (21203027, 21073035, 21373048)

Funds of Fujian Province (2012J01032, 2012J01041) (2012J01032, 2012J01041)

Fuzhou University (2012-XQ-11) (2012-XQ-11)

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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