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author:

Hu Jian-Ming (Hu Jian-Ming.) [1] | Wang Da-Chuan (Wang Da-Chuan.) [2] | Zhao Yong-Gang (Zhao Yong-Gang.) [3] | Li Yi (Li Yi.) [4] (Scholars:李奕) | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡)

Indexed by:

SCIE CSCD

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.

Keyword:

adsorption density functional theory HCN silver clusters

Community:

  • [ 1 ] [Hu Jian-Ming]Command Acad Fuzhou, Chinese Peoples Armed Police Force, Fuzhou 350002, Peoples R China
  • [ 2 ] [Zhao Yong-Gang]Command Acad Fuzhou, Chinese Peoples Armed Police Force, Fuzhou 350002, Peoples R China
  • [ 3 ] [Hu Jian-Ming]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 4 ] [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 5 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 6 ] [Wang Da-Chuan]Chinese Peoples Armed Police Force, Special Police China, Beijing 100621, Peoples R China
  • [ 7 ] [Li Yi]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 8 ] [Zhang Yong-Fan]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 李奕

    [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China

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Source :

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

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