AlN在α-Al_2O_3(0001)表面吸附过程的理论研究  

Simulation of AlN Adsorption on Sapphire(0001) Surfaces

作　　者：余毅[1] 冯玉芳[1,2] 黄平[1] 杨春[1] 

机构地区：[1]四川师范大学计算机软件省重点实验室,成都610068 [2]四川师范大学化学与材料科学学院,成都610068

出　　处：《真空科学与技术学报》2009年第5期484-488,共5页Chinese Journal of Vacuum Science and Technology

基　　金：国家国防973基金(No.61363);四川省青年科技基金(No.07ZQ026-021)资助课题

摘　　要：采用基于密度泛函理论的平面波超软赝势法,对α-Al2O3(0001)表面吸附AlN进行了动力学模拟计算,研究了AlN分子在a-Al2O3(0001)表面吸附成键过程、吸附能量与成键方位。计算表明吸附过程经历了物理吸附、化学吸附与稳定态形成的过程,其化学结合能达到4.844eV。吸附后AlN化学键(0.189±0.010nm)与最近邻的表面Al-O键有30°的偏转角度,Al在表面较稳定的化学吸附位置正好偏离表面O六角对称约30°,使得AlN与蓝宝石之间的晶格失配度降低。The dynamic absorption of AlN on α-Al2O3（0001） surfaces was theoretically simulated with the plane wave ultra soft pseudo-potential model, based on electron density functional theory, to understand physical values, including the adsorption energy,bond formation and bonding orientation of AlN molecules. The simulated results reveal three distinctive stages of the adsorption： physic-sorption, chem-sorption and stable state formation of AlN on α-Al2O3（0001） substrate. The chemical bonding energy was found to be 4. 844eV. The AIN bond and the nearest Al-O bond make an angle of 30°; and the stable chemical adsorption site of Al is approximately 30° off the O-hexagonal symmetrical axis of α-Al2O3（0001）, reducing the lattice mismatch between AlN and the （α-Al2O3（0001） substrate.

关 键 词：a-Al2O3(0001)表面 ALN薄膜 密度泛函理论 吸附 

分 类 号：O647.3[理学—物理化学] O484.1[理学—化学]