(MgC)n(n=1~10)团簇电偶极矩和极化率的理论研究  

Theoretical Study on Electric Dipole Moments and Polarizabilities of(MgC)n(n=[STHZ]1,2,…,10)Clusters[STBZ]

作　　者：张颂[1] 陈骏[1] 曾凡菊 ZHANG Song;CHEN Jun;ZENG Fanju(School of Science,Kaili University,Kaili 556001,Guizhou;College of Photoelectric Engineering,Chongqing University,Chongqing 400044)

机构地区：[1]凯里学院理学院,贵州凯里556011 [2]重庆大学光电工程学院,重庆400044

出　　处：《四川师范大学学报（自然科学版）》2020年第2期243-249,共7页Journal of Sichuan Normal University（Natural Science）

基　　金：贵州省教育厅青年科技人才成长项目(黔教合KY字[2017]329)。

摘　　要：在密度泛函理论的基础上使用有限电场方法,对(MgC)n(n=1~10)团簇的电偶极矩和极化率进行系统计算.结果显示,随着尺寸的增加,(MgC)n(n=1~10)团簇的电偶极矩与能隙值呈现相反的变化趋势,结构相对长度与平均极化率表现出相似的演化行为,但与能隙值的趋势相反,且具有较高对称性的团簇结构呈现极小的电偶极矩.同时,对极化率各向异性的研究中还发现(MgC)n(n=1~10)团簇中碳原子链相对长度和碳原子电荷占据对极化率各向异性的贡献占主要部分.The evolution of electric dipole moments and polarizabilities of(MgC)n(n=1,2,…,10)clusters have been studied by using finite electric field method based on density functional theory(DFT).The results show that energy gaps and electric dipole moments of(MgC)n(n=1,2,…,10)clusters exhibit opposite trend as the cluster size increase,and the small electric dipole moments correspond to wide energy gaps.Meanwhile,the relative structure length displays similar pattern with average polarizabilities,but show contrary trend to energy gap.These conclusions demonstrate that the electric dipole moments and polarizabilities are contributed by the geometrical and electric structures of clusters.At the same time,the investigation of polarizability anisotropy of(MgC)n(n=1,2,…,10)clusters reveals that the main contributes to polarizability anisotropy have been shown to be the relative length of carbon chain and the average charges of carbon atoms.

关 键 词：团簇 电偶极矩 极化率 有限电场 

分 类 号：O561.2[理学—原子与分子物理]