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[期刊论文]

A detailed theoretical study of TiC(001) relaxed surface

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author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Li, JQ (Li, JQ.) [2]

Indexed by:

SCIE

Abstract:

The geometric and electronic structures of clean TiC(001) surface were investigated using first principles calculations based on generalized gradient approximation density functional theory. The structural optimization of the surface shows that the C and Ti atoms on the top layer move outward and inward, respectively. The results of the band structure calculation indicate that the "active" surface states of TiC(001) surface located around 2.3 eV below Fermi level are originated from 2p(z) orbital of surface C atoms. Furthermore, the influence of the surface relaxation on the electronic structures, including the charge densities, work functions and surface core level shifts are also discussed in the paper.

Keyword:

band structure density functional calculation relaxation surface state transition metal carbides

Community:

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

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

JOURNAL OF THE CHINESE CHEMICAL SOCIETY

ISSN: 0009-4536

Year: 2003

Issue: 3B

Volume: 50

Page: 517-523

0 . 4 7 5

JCR@2003

1 . 6 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 4

30 Days PV: 4

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