Home>Results

  • Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

[期刊论文]

Theoretical study on the electronic structures for the surfaces of NbC solid

Share
Edit Delete 报错

author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Li, JQ (Li, JQ.) [2] | Xing, SC (Xing, SC.) [3] | Unfold

Indexed by:

SCIE PKU CSCD

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.

Keyword:

band structures density functional theory(DFT) density of state(DOS) photoemission spectra surface adsorption surface states transition metal carbides

Community:

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

Reprint 's Address:

  • 章永凡

    [Zhang, YF]Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Show more details

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

Cited Count:

WoS CC Cited Count: 0

30 Days PV: 1

Online/Total:28/10382327
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1