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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 E-F are d(xz)/d(yz) 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.
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ACTA PHYSICO-CHIMICA SINICA
ISSN: 1000-6818
CN: 11-1892/O6
Year: 2003
Issue: 1
Volume: 19
Page: 40-45
0 . 4 6 8
JCR@2003
1 0 . 8 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
Cited Count:
WoS CC Cited Count: 6
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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