First principle study on the geometry and the electronic structures of VC(001) relaxed surface

Yong Fan Zhang, Kai Ning Ding, Wei Lin, Jun Qian Li

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

By using the first principle method, the geometry and electronic structures of the clean VC(001) surface are investigated. Similar to the TiC(00l) 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 band model. For the VC(001) surface, the surface states are mainly located around 3.0 eV below the Fermi level, and mainly originate from the 2pz 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 (3dz2 and Bdxz/dyz), 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.

Original languageEnglish (US)
Pages (from-to)1352-1360
Number of pages9
JournalWuli Xuebao/Acta Physica Sinica
Volume54
Issue number3
StatePublished - Mar 1 2005

Keywords

  • Band structures
  • Surface states
  • Transition metal carbides

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