Density Functional Theory Study of HCN Adsorption on Small Gold Clusters |
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| Authors: | GUO Bing-Qing ;HU Jian-Ming ;LI Yi ;ZHANG Yong-Fan ;LI Jun-Qian |
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| Institution: | [1]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China; [2]CommandAcademy of Fuzhou, The Chinese People's Armed Police Force, Fuzhou 350002, China; [3]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
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| Abstract: | A theoretical study was carded out on the adsorption of hydrocyanic acid on small Au_n (n ≤ 7) clusters using density functional methods. For HCN adsorption on gold clusters, no dependence was found with respect to the even-odd alternation in relation to the number of gold atoms in the cluster. The HCN molecule is adsorbed at simple adsorption sites (1-fold coordination), perpendicular to the adsorption site. The largest adsorption energy is only about 74.61 kJ.mol~(-1), which indicates that the HCN molecule does not decompose and the C-N bond retains triple bond, and that the C-H and C-N stretching frequencies are only 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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| Keywords: | density functional theory adsorption HCN Au clusters |
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