DFT Study of Inserted Cluster Modeling of Rutile TiO2(110) Surface

Abstract

Abstract: According to metal oxide cluster modeling principle, we have calculated TiO₂(110) surfaces by means of density functional theory. The calculation results demonstrate that the theoretical description of solid character and electronic state explains the electronic behaviour of metal adsorbed on TiO₂ surface. The surface energy gap and the electronic structures were compared with the experimental data. Our studies of model also demonstrate the efficiency of the other metal oxide surface.

Key words: Rutile, Cluster model, Density functional theory(DFT)

CLC Number:

O641

TrendMD:

TAN Kai, LIN Meng-Hai, WANG Nan-Qin, ZHANG Qian-Er. DFT Study of Inserted Cluster Modeling of Rutile TiO₂(110) Surface[J]. Chem. J. Chinese Universities, 2005, 26(6): 1118.

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DFT Study of Inserted Cluster Modeling of Rutile TiO₂(110) Surface

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