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Abstract:
A theoretical study was carried 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 (I-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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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2009
Issue: 11
Volume: 28
Page: 1490-1496
0 . 5 4 4
JCR@2009
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:1
Cited Count:
WoS CC Cited Count: 1
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4
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