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author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Ding, KN (Ding, KN.) [2] (Scholars:丁开宁) | Lin, W (Lin, W.) [3] (Scholars:林伟) | Li, JQ (Li, JQ.) [4]

Indexed by:

SCIE PKU CSCD

Abstract:

By using the first principle method, the geometry and electronic structures of the clean VC(001) surface are investigated. Similar to the TiC(001) surface, the relaxation of the VC(001) surface leads to the C and V atoms on the top layer move outward and inward, respectively. Results of band structure calculation show that the band structures of transition metal (001) surfaces can be well described by the rigid barid model. For the VC(001) surface, the surface states are mainly located around 3.0eV below the Fermi level, and mainly originate from the 2p(z) orbital of C atom in the top layer. In addition, the surface states derived from the top layer V 3d orbitals are also observed near the Fermi level. Since these states contain significant contributions of those 3d orbitals vertical to the surface ( 3d(z)(2) and 3d(xz)/d(yz)), which will play important roles in the surface reactions, it could be expected that the VC(001) surface exhibits different surface reactivity compared with the TiC(001) surface.

Keyword:

band structures surface states transition metal carbides

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang, YF]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

ACTA PHYSICA SINICA

ISSN: 1000-3290

CN: 11-1958/O4

Year: 2005

Issue: 3

Volume: 54

Page: 1352-1360

1 . 0 5 1

JCR@2005

0 . 8 0 0

JCR@2023

ESI Discipline: PHYSICS;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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