中山大学学报（自然科学版）Issue(4)：114-118,5.
Cu掺杂TiO2（101）和（001）面调制效应的第一性原理研究
Modulation Effect of Cu Doped in Te Surfaces of TiO2 (101) and (101):A DFT Calculation
摘要
Abstract
Using the periodic density functional theory , the structures, formation energies, band struc-tures and density of states were investigated with copper doped in TiO 2 , adsorbed on the surface of (001) and (101), substituted Ti sites of surface and subsurface , and in the vacancy of horizontal and longitudi-nal.The formation energy calculations suggested that Cu atom preferred to dope in the vacancy of the (001) surface, and the band-gap reduced obviously while the property of half-metal appeared.Analysis of the densities of states showed that the hybridization of Cu-3d and O-2p induced the appearing of CuO state, which was in good agreement with experimental result .关键词
密度泛函理论/Cu掺杂TiO2/光催化/最优化表面/形成能Key words
density functional theory/Cu/TiO2/photocatalytic activity/preferred surface/formation energy分类
化学化工引用本文复制引用
李宗宝,王霞,樊帅伟..Cu掺杂TiO2（101）和（001）面调制效应的第一性原理研究[J].中山大学学报（自然科学版）,2014,(4):114-118,5.基金项目
贵州省自然科学基金资助项目 （）
