GaAs在外电场作用下的分子特性研究  

Study on the Molecular Properties of GaAs in the External Electric Field

作　　者：令狐荣锋[1,2] 徐梅[1] 宋晓书[1,2] 吕兵[1,2] 王晓璐[1,2] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳550001 [2]四川大学原子与分子物理研究所,四川成都610065

出　　处：《四川师范大学学报（自然科学版）》2010年第3期343-347,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金(10974139和10964002);贵州省优秀科技教育人才省长基金(黔省专合字(2006)113号);贵州省教育厅自然科学重点项目(2005105);贵州省科学技术基金(黔科合J字[2009]2066号);贵州省高层次人才科研条件特助项目(TZJF-2008年-42号)资助项目

摘　　要：用密度泛函B3LYP方法在6-311++g(3df,3pd)基组水平下对GaAs在不同强度外电场(-0.003～0.003 a.u.)下分子基态的稳定电子结构进行计算,研究了外电场对GaAs分子基态总能量、键长、偶极矩、能级分布、能隙、电荷分布、红外光谱及势能曲线的影响.结果表明,随着Ga→As方向外电场的增加,分子键长、偶极矩增大,原子电荷也递增,能隙、谐振频率及其红外强度递减,总能量降低;在外电场作用下,GaAs基态分子势能曲线也发生变化,离解能随之变化.In this paper,DFT-B3LYP method and 6-311＋＋g（3df,3pd） basis set are used to optimize the geometric structure of the ground state of GaAs molecule in different external electric fields ranging from-0.003 to 0.003 a.u..The effects of external electric fields on the system energy,bond distance,dipole moment,energy levels,energy gaps,charge distribution,and the infrared spectrum for the ground state of GaAs molecule are studied.The results show that as the increase of the external electric field along the molecular axis Ga→As,the bond distance,dipole moment and the atomic charge increase,however,the total energy,the harmonic frequency,IR intensity,and energy gaps gradually decrease.The potential energy curve and the dissociation energy vary as the increase of the external electric field.

关 键 词：GaAs分子 外电场 结构特性 

分 类 号：O561.1[理学—原子与分子物理]