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author:

Lin, W (Lin, W.) [1] (Scholars:林伟) | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡) | Li, Y (Li, Y.) [3] (Scholars:李奕) | Chen, Y (Chen, Y.) [4] (Scholars:陈勇) | Li, JQ (Li, JQ.) [5]

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The geometry and electronic structures of the SnO2(110) surface have been investigated by using the first-principle method. Compared to an ideal surface, the five-fold and six-fold Sn atoms at the top layer shift inwards and outwards, respectively. For the surface oxygen atoms, the in-plane oxygen atoms move outwards, while the displacement of bridged oxygen can be neglectable. When the thickness of slab is smaller than 3 nm, the oscillations of surface energy and the displacements of surface atoms as a function of the number of layers are observed. The results of band structure calculations show that the energy bands mainly originated from the 2p(y)/2p(z), orbitals of the bridged oxygen appear in the bottom of the band gap of bulk. Furthermore, the influences of the surface relaxation on the electronic properties of SnO2(110) surface are also discussed.

Keyword:

band structures density functional theory surface relaxation surface state tin dioxide

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang, YF]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2006

Issue: 1

Volume: 22

Page: 76-81

0 . 5 6 1

JCR@2006

1 0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 13

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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