第一性原理对Al_mSi_n(m=1,2;n=1～6)团簇结构与性质的研究  

First-principles study of structures and properties of Al_mSi_n(m=1,2;n=1～6)clusters

作　　者：伏春平[1,2] 夏继宏[2] 肖绪洋[2] 

机构地区：[1]重庆邮电大学数理学院,重庆400065 [2]重庆文理学院物理系,重庆402160

出　　处：《原子与分子物理学报》2013年第1期84-90,共7页Journal of Atomic and Molecular Physics

基　　金：重庆文理学院引进人才专项(Z2011Rcyj05)

摘　　要：本文运用第一性原理对Al_mSi_n(m=1,2;n=1～6)团簇的结构与性质进行了研究.在BLYP的水平上进行了结构优化和频率分析,得到了团簇的最低能量结构.同时计算和讨论了A1_msi_n团簇的束缚能、总能的二阶能量差分和分裂能以及费米能随原子数的变化.研究结果表明:Al_mSi_n团簇在m+n<4时的几何结构是平面结构,从4个原子开始转为空间的立体结构;除AlSi_3和Al_2Si_2团簇外,Al_mSi_n(m=1,2;n=1～6)团簇的束缚能随原子数增加而减小;分析A1_mSi_n(m=1,2;n=1～6)团簇的二阶能量差分和分裂能发现:在m+n=3,5时,团簇都出现较稳定的结构.Structures and properties of Alm Si. （m= 1, 2;n= 1~6） clusters have been studied by first principles. We obtained the most stable isomers of AlmSi. （m= 1, 2;n= 1~6） clusters by means of structural optimization and frequency at the BLYP level. Meanwhile, we also calculated the second order differences, fragmentation energy, binding energy, and Fermi energy with a change of the atoms. The results show that the geometric structures of AlmSi. clusters are planar construction when m plus n less than 4, then change from plane into three-dimensional structure of space with the increasing number of atom. The binding energies of the clustersAl=Si.（m=l, 2;n=l^6）decrease as the number of atoms increases, excepting for the cluster A1Sia and A12Si2. By analyzing the second-order energy difference of AlmSi.（m= 1, 2n= l-6）clusters and the fragmentation energy, it is found that the clusters have a more stable structure when m add n is three or five.

关 键 词：第一性原理 Al_mSi_n团簇 分裂能 费米能 

分 类 号：O561[理学—原子与分子物理]