摘要
在本文中,对各种TiO_2表面实施了量子化学计算,得到了与实验趋势相吻合的结果。通过对态密度及轨道相互作用的分析,对TiO_2缺陷表面的价带能量最高峰降低现象及缺陷表面态的产生机理进行了探讨。
A tight-binding extended Huckel (TBEH) calculation has been performed to in- vestigate the electronic structure of the TiO_2 surfaces. By analysing the density of states (DOS) of various surfaces and the orbital interactions between surface atoms, it is found that the continuing drop of the uppermost valence band peak along with the increasing surface defects is due to the removal or surface birdge O atoms. and that the interaction of the two Ti atoms adjacent to the O vacancy induces a defect gap state.
基金
科学基金
