TiO2分子在GaN(0001)表面吸附的理论研究
The adsorption of molecule TiO2 on GaN(0001) surface is theoretically explored by using a plane wave ultrasoft pseudo-potential method based on density functional theory.The bonding processing of TiO2 molecule on the surface of GaN(0001),adsorption energy and adsorption orientation are investigated.The results indicate that Ti atom is adsorbed in fcc site or in hcp site,and two O atoms are combined with two Ga atoms on GaN surface after adsorption,respectively.The chemical bonding of Ga—O shows a covalent feature and chemical bonding energy achieved 7.932~7.943eV.The O-O line directions lie along the GaN 11-20 directions,in accordance with experimental reports of (100) 001 TiO2 // (0001) 11-20 GaN.From ab initio dynamics calculation,the adsorption process can be divided into the physical adsorption,the chemical adsorption and the superficial stable state,and the stable adsorption site is in agreement with the optimized results.
GaN (0001)表面 TiO2分子 密度泛函理论 吸附
黄平 杨春
四川师范大学可视化计算与虚拟现实四川省重点实验室,成都610068;四川师范大学物理与电子工程学院,成都610068 四川师范大学可视化计算与虚拟现实四川省重点实验室,成都610068
国际会议
南京
英文
599-609
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）