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Titolo:
Theoretical study on the electronic structures for the surfaces of NbC solid
Autore:
Zhang, YF; Li, JQ; Xing, SC; Zhou, LX;
Indirizzi:
Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China Fuzhou Univ Fuzhou Peoples R China 350002 Fuzhou 350002, Peoples R China
Titolo Testata:
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
fascicolo: 6, volume: 20, anno: 2001,
pagine: 494 - 500
SICI:
0254-5861(2001)20:6<494:TSOTES>2.0.ZU;2-X
Fonte:
ISI
Lingua:
CHI
Soggetto:
ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY; X = C; BAND-STRUCTURE; TIC(111); STATE; BULK; TIN;
Keywords:
transition metal carbides; density functional theory(DFT); band structures; density of state(DOS); photoemission spectra; surface states; surface adsorption;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
16
Recensione:
Indirizzi per estratti:
Indirizzo: Zhang, YF Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China Fuzhou Univ Fuzhou Peoples R China 350002 002, Peoples R China
Citazione:
Y.F. Zhang et al., "Theoretical study on the electronic structures for the surfaces of NbC solid", CHIN J ST C, 20(6), 2001, pp. 494-500

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 Nbsurface 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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Documento generato il 28/09/20 alle ore 22:31:41