Open AccessA first principle study on the geometry and the electronic structures of VC(001) relaxed surface
Author(s) -
Yongfan Zhang,
Ding Kai-Ning,
Wei Lin,
Junqian Li
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.1352
Subject(s) - atomic orbital , surface (topology) , fermi level , surface states , electronic band structure , atom (system on chip) , electronic structure , materials science , relaxation (psychology) , layer (electronics) , condensed matter physics , atomic physics , surface reconstruction , molecular physics , physics , geometry , nanotechnology , quantum mechanics , electron , psychology , social psychology , mathematics , computer science , embedded system
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 band model. For the VC(001) surface, the surface states are mainly located around 30eV 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 (3dz and 3dxz/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.