【摘要】 应用金属氧化物簇模型的选取原则和密度泛函方法,对一系列嵌入族模型金红石型(TiO2)n(n=2～15)的表面体系进行了研究,计算结果表明,合理选取的嵌入簇模型可以得到与实验一致的固体表面电子结构,通过描述表面的性质能够给出表面金属吸附的电子行为的定性解释,进一步证实了该模型的密度泛函研究能够用于固体金属氧化物的簇-表面类比.揭示了选择合理的簇模型是保证族表面类比方法成功的主要因素.更多还原

【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.更多还原