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Abstract:
The electronic structures of the NbC bulk, (001) and (111) surfaces have been investigated by the DFT/BLYP method. The results show that, for the NbC(001) surface, the surface state is mainly located about 4.5eV below the Fermi level(E-F), which is derived from the surface of Nb 4d and C 2p characters. When the oxygens are adsorbed on NbC(001) surface, the oxygen atoms prefer to attach on the surface of Nb atoms. For the NbC(111) surface, the surface states are centered in the range of 0.0 similar to2.0eV below E-F. The state located just below E-F consists mainly of 4d(xa)/d(yz) orbits of Nb surface and it can be ascribed to an "active" surface state. However, since the Nb atom has more d electrons, the component of this "active" surface state differs from that of TiC(111) surface. Our results calculated are in agreement with the experimental photoemission spectra.
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Source :
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2001
Issue: 6
Volume: 20
Page: 494-500
0 . 1 8 4
JCR@2001
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
Affiliated Colleges: