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《Computers and Applied Chemistry》 2009-04
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A study on La(Ⅲ) doped anatase titanium dioxide by density function theory

Zhou Xiao~1,Chen Shirong~(1*),Pan Zhanchang~1,Huang Xueping~1,Yang Yanting~1 and Wei Zhigang~(1,2) (1.Faculty of Light Industry and Chemical Engineering,Guangdong University of Technology,Guangzhou,510006, Guangdong,China;2.Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry, Jilin University,Changchun,130023,Jilin,China)  
Using density function theory(DFT),the geometry,band structure and electronic density states of La(Ⅲ) doped anatase Titanium Dioxide(La(Ⅲ)/TiO_2) have been studied at plane wave ultra-soft pseudo-Potential(PWPP) in this paper.It shows that the 5d orbital of La(Ⅲ) inserts to the conduction band and interacts with 3d orbital of Ti(Ⅳ),which leads to the narrowing of band gap in La(Ⅲ)/TiO_2.It may lead us to the conclusion that there should be a red shift of the absorption band to enhance the photocatalytic activity of TiO_2 with the adulteration of La(Ⅲ).
【Fund】: 国家自然科学基金(20773013 20803014);; 广东省科技计划项目(2006B36702004);; 校博士启动金(073010 073013)
【CateGory Index】: O614.331
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