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Abstract:
Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag-2 similar to Ag-9, 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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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2014
Issue: 2
Volume: 33
Page: 228-236
0 . 5 0 7
JCR@2014
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:268
JCR Journal Grade:4
CAS Journal Grade:4
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: 6
Affiliated Colleges: