金红石型纳米TiO2(110)表面原子结构和电子结构的理论研究

利用MaterialsStudio软件采用密度泛函理论的全势PLAPW方法研究了金红石型纳米TiO₂的表面原子和电子结构及其性质。计算结果表明:金红石型纳米TiO₂(110 )表面原子结构发生了弛豫和重构,随着原子层厚度的增加,相应的弛豫距离减小,表面禁带宽度降低,具有了准金属特性。表面HOMO和LUMO轨道分别是由Ti⁴⁺的p轨道和d轨道构成,其表面的活性位为Ti⁴⁺。

Theoretical study of atomic structure and electronic structure of nanosized rutile TiO2 (110) surface

A theoretical calculation of the atomic and electronic structure of nanosized rutile TiO 2 (110) surface was given using the density functional theory (DFT). It is found that the relaxation and restructure occur at (110) surface, and the corresponding distance of the relaxation decreases with increase in the atomic layer thiokness. The width of forbidden band gap at the surface decreases so that it shows the quasi-metal property. The highest occupied and the lowest unoccupied molecular orbits are composed of the p orbits and d orbits of the Ti atoms. The active sites are localized at the surface Ti 4 sites.