四川师范大学学报（自然科学版）2012，Vol.35Issue(4)：526-529,4.DOI:10.3969/j.issn.1001-8395.2012.04.019
GaN(0001)表面吸附TiO2的DFT研究
Density-functional Pseudopotential Study of TiO2 Adsorption on GaN(0001 ) Surface
摘要
Abstract
The bonding process, bonding orientation and bonding characteristics of TiO2 adsorption on GaN (0001 )2 ×2 surface are investigated by use of pseudopotentials in molecular-dynamical density-functional theory. The results reveal three distinct stages; phys-sorption, chem-sorption and stable state formation of TiO2 on GaN(0001) substrate. The chemical bonding energy comes up to 7.184 -7.423 eV. Ti atom in different initial position is adsorbed on fcc site or on hcp site, and two 0 atoms are combined with two Ga atoms on GaN surfaces after adsorption. The chemical bonding of Ga-0 shows a covalent feature. The O-O line direction is par-aller to the GaN [11-20] direction in accordance with experimental reports of (100)[001 ] TiO2//(0001) [11 -20]GaN.关键词
GaN(0001)表面/TiO2/密度泛函理论/吸附Key words
GaN(0001) surface/ TiO2/ density-functional theory(DFT) / adsorption分类
数理科学引用本文复制引用
黄平,梁晓琴,杨春..GaN(0001)表面吸附TiO2的DFT研究[J].四川师范大学学报（自然科学版）,2012,35(4):526-529,4.基金项目
国家自然科学基金(51172150)资助项目 （51172150）
