• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Zhang, Y.-F. (Zhang, Y.-F..) [1] | Li, J.-Q. (Li, J.-Q..) [2] | Ding, K.-N. (Ding, K.-N..) [3] | Chen, W.-K. (Chen, W.-K..) [4] | Zhou, L.-X. (Zhou, L.-X..) [5]

Indexed by:

Scopus PKU CSCD

Abstract:

The geometries and electronic structures of the (111) surfaces of some transition-metal carbides MC (M = Ti, Zr, V, Nb) have been investigated by using the first-principle methods. The results indicate that, compared to the ideal surface, the first layer (metal layer) and second layer (carbon layer) shift inwards and outwards respectively, and as a result, the space between the first and second layer is contracted. The results of the band structure calculation show that the main components of the surface state in DOS located near or crossed by EF are dxz/dyz orbitals of the surface metal atoms, and the influence of the surface relaxation on this state has been studied. In addition, discussions about the surface core-level shifts and the surface work functions are also presented.

Keyword:

Band structures; Surface relaxation; Surface state; Transition-metal carbides

Community:

  • [ 1 ] [Zhang, Y.-F.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China
  • [ 2 ] [Li, J.-Q.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China
  • [ 3 ] [Ding, K.-N.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China
  • [ 4 ] [Chen, W.-K.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China
  • [ 5 ] [Zhou, L.-X.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China

Reprint 's Address:

  • [Li, J.-Q.]Department of Chemistry, State Key Laboratory of Struct. C., Fuzhou University, Fuzhou 350002, China

Show more details

Related Keywords:

Related Article:

Source :

Acta Physico - Chimica Sinica

ISSN: 1000-6818

Year: 2003

Issue: 1

Volume: 19

Page: 40-45

0 . 4 6 8

JCR@2003

1 0 . 8 0 0

JCR@2023

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Affiliated Colleges:

Online/Total:171/10385056
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1