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
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