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author:

Guo Bing-Qing (Guo Bing-Qing.) [1] | Hu Jian-Ming (Hu Jian-Ming.) [2] | Li Yi (Li Yi.) [3] (Scholars:李奕) | Zhang Yong-Fan (Zhang Yong-Fan.) [4] (Scholars:章永凡) | Li Jun-Qian (Li Jun-Qian.) [5]

Indexed by:

SCIE CSCD

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.

Keyword:

adsorption Au clusters density functional theory HCN

Community:

  • [ 1 ] [Guo Bing-Qing]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 2 ] [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 3 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 4 ] [Li Jun-Qian]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China
  • [ 5 ] [Hu Jian-Ming]Command Acad Fuzhou, Fuzhou 350002, Peoples R China
  • [ 6 ] [Li Yi]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 7 ] [Zhang Yong-Fan]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 8 ] [Li Jun-Qian]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, 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: 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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