DFT study of inserted cluster modeling of rutile TiO2(110) surface
- 化学化工－已发表论文 
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.