物理学报2011，Vol.60Issue(10)：530-535,6.
TiO2分子在GaN（0001）表面吸附的理论研究
Theoretical research of TiO2 adsorption on GaN（0001） surface
摘要
Abstract
The adsorption of molecule TiO2 on GaN（0001） surface is theoretically explored by using a plane wave ultrasoft pseudo-potential method based on the density functional theory.The bonding processing of TiO2molecule on the surface of GaN（0001）,the adsorption energy,and the adsorption orientation are investigated.The results indicate that Ti atom is adsorbed on fcc site or on hcp site,and two O atoms are combined with two Ga atoms on the GaN surface after adsorption.The chemical bonding of Ga—O shows a covalent feature,and the chemical bonding energy is achieved to be 7.932—7.943 eV.The O—O line directions lie along the GaN [110] directions,in accordance with experimental reports of（100） [001] TiO2//（0001） [110] GaN.From ab initio dynamics calculation,the adsorption process can be divided into physical adsorption,chemical adsorption and superficial stable state,and the stable adsorption site is in accordance with the optimized results.关键词
GaN（0001）表面/TiO2分子/密度泛函理论/吸附Key words
GaN（0001） surface/TiO2molecule/DFT/adsorption分类
化学化工引用本文复制引用
黄平,杨春..TiO2分子在GaN（0001）表面吸附的理论研究[J].物理学报,2011,60(10):530-535,6.基金项目
国家自然科学基金 （）
电子薄膜与集成器件国家重点实验室开放课题（批准号：KFJJ200811）资助的课题 （）
