摘要
采用基于密度泛函理论的平面波赝势方法计算了锐钛矿(101)表面的电子结构.首先对锐钛矿完整(101)表面模型进行结构优化,在此基础上计算了电子结构,得到了能带结构和态密度等数据.结果分析表明表面的电子结构与体相基本相同,在完整表面上没有出现表面态,驰豫后完整的锐钛矿(101)表面是稳定的,表面价带主要由O2p组成,导带主要由Ti3d组成,表面导带态密度变窄导致表面能隙比体相能隙略增大.通过表面原子局域态密度和Mulliken净电荷的分析,推测O2c、O3c、Ti5c可能是活性位置.
The electronic structures （band structure and density of states） of TiO2 anatase （101） surface optimized with geometry have been studied using the plane-wave pseudopotential method based on density-functional theory. The calculation results indicate that the-relaxed anatase （101） surface is stable, and no surface state is observed on the surface; at the same time, the electronic structure of the surface is similar to that of the bulk. The valence band of the anatase （101） face is dominated by O2p states, while the conduction band is primarily derived from Ti 3d states. The anatase （101） surface band gap is wider than that of the bulk due to the narrowing of the surface conduction band. In addition, the O2c, O3c and Ti5c atoms of anatase （101） surface are the active centers deduced by the local density of states and the Mulliken population analyses.
出处
《重庆三峡学院学报》
2009年第3期60-63,共4页
Journal of Chongqing Three Gorges University
基金
重庆市教委基金(KJ061103)
重庆三峡学院青年资助项目(2005-sxxyqn-003)研究成果
