Theoretical study on the structural and electronic properties of the reduced SnO2(110)Surface

被引：0
|
作者：
Zhang Yong-Fan [1 ]
Lin Wei
Wang Qi-Wei
Li Yi
Li Jun-Qian
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2007年 / 26卷 / 05期
关键词：
SnO2(110) surface; band structure; defect state;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reduced SnO(2()110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2(110) surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen 'vacancies, which is different with the traditional odel by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface.
引用
收藏
页码：606 / 612
页数：7
相关论文
共 50 条
  • [21] Surface structure of SnO2 (110).
    Beck, TJ
    Katsiev, B
    Batzill, M
    Diebold, U
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U428 - U428
  • [22] ELECTRONIC-PROPERTIES OF THE SPACE-CHARGE LAYER OF THE CLEAN SNO2(110) SURFACE
    SZUBER, J
    PIWOWARCZYK, M
    VACUUM, 1994, 45 (2-3) : 215 - 217
  • [23] The interaction of oxygen with reduced SnO2 and Ti/SnO2 (110) surfaces:: A density functional theory study
    Yamaguchi, Y
    Nagasawa, Y
    Tabata, K
    Suzuki, E
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (02): : 411 - 418
  • [24] Computational study of charge accumulation at SnO2(110) surface
    Mäki-Jaskari, MA
    Rantala, TT
    Golovanov, VV
    SURFACE SCIENCE, 2005, 577 (2-3) : 127 - 138
  • [25] Structural characterizations and electronic properties of Ti-doped SnO2(110) surface:: A first-principles study -: art. no. 054704
    Lin, W
    Zhang, YF
    Li, Y
    Ding, KN
    Li, JQ
    Xu, YJ
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (05):
  • [26] Structural and Electronic Properties of Cu-Doped SnO2
    Xu, Min
    MANUFACTURING, DESIGN SCIENCE AND INFORMATION ENGINEERING, VOLS I AND II, 2015, : 259 - 264
  • [27] First principle studies on the geometry and electronic structures of the SnO2(110)Surface
    Lin, W
    Zhang, YF
    Li, Y
    Chen, Y
    Li, JQ
    ACTA PHYSICO-CHIMICA SINICA, 2006, 22 (01) : 76 - 81
  • [28] SURFACE RECONSTRUCTIONS OF THE SNO2 (110) FACE
    DEFRESART, E
    DARVILLE, J
    GILLES, JM
    SOLID STATE COMMUNICATIONS, 1981, 37 (01) : 13 - 17
  • [29] The effect of SnO2(110) supports on the geometrical and electronic properties of platinum nanoparticles
    Rocabado, David S. Rivera
    Ishimoto, Takayoshi
    Koyama, Michihisa
    SN APPLIED SCIENCES, 2019, 1 (11):
  • [30] The effect of SnO2(110) supports on the geometrical and electronic properties of platinum nanoparticles
    David S. Rivera Rocabado
    Takayoshi Ishimoto
    Michihisa Koyama
    SN Applied Sciences, 2019, 1
12345