First-Principles Study of the ZnO (10(-)10)Structure and Ti Adsorption
In order to study of the ZnO (10-10) Structure and Ti Adsorption.Based on the den sity functional theory, the geometrical structure op timization and electronic structure of ZnO (10-10)surfaces were calculated.ZnO (10-10) surfaces in the structural relaxation, electron density difference, densities of states and the Ti adsorption were ana lyzed by using the first-principles and pseudopoten tial method.According to the computing result, af ter the ZnO (10-10) surfaces relaxation, Zn atoms moved in vivo about 0.07(A), the Zn-O surface di mer was distorted.After Ti adsorbed ZnO (10-10) surfaces, The space charge redistribution and the surface deformation of ZnO (10-10) surfaces de creased and the ZnO (10-10) surfaces had a metala tion transition.At the same time, the surface gener ated the shallow donor states when Ti adsorbed ZnO (10-10) surfaces, and the band gap of surface fur ther reduced and the metallicity of surface had been significantly enhanced.
density functional theory ZnO (10(-)10) surfaces first-principles Ti adsorption
Zhong Liang Guoyou Gan Jianhong Yi
Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming,65 Key Laboratory of Advance Materials of Yunnan Province,Kunming,650093,P.R.China Key Laboratory of Advanced Materials of Precious-Nonferrous Metals,Ministry of Education,Kunming,650
国际会议
The 12th China-Russia Symposium on Advanced Materials and Technologies(第十二届中俄双边新材料新工艺国际会议)
昆明
英文
51-56
2013-11-19（万方平台首次上网日期，不代表论文的发表时间）