密度泛函理论计算掺杂团簇BenLi（n=1-12）的基态结构和稳定性  

Ground-state geometries and stability of Be_nLi(n=1～12) clusters with density functional theory

作　　者：雷雪玲[1] 闫玉丽[2] 葛桂贤[2] 赵文杰[2] 杨致[2] 王清林[2] 罗有华[2] 

机构地区：[1]新疆师范大学数理信息学院,乌鲁木齐830054 [2]河南大学物理与信息光电子学院,开封475001

出　　处：《原子与分子物理学报》2007年第5期1003-1008,共6页Journal of Atomic and Molecular Physics

摘　　要：采用密度泛函理论的B3LYP方法，获得了BenLi（n=1-12）掺杂团簇的基态结构，同时计算相应的平均结合能、离解能、能量二阶有限差分和能隙，结合最高分子占据轨道的电子密度分析了掺杂团簇的成键特性，并与单一组元的BeN（N=2-13）团簇进行对比。结果表明n=4和9是团簇的幻数；随着尺寸n的增加，BenLi团簇中Be-Li间的相互作用由类共价键过渡到类离子键。Ground-state geometries and stability of Li-doped BenLi（ n = 1-12） Clusters have been studied by means of density functional theory （DFT） method. Also, binding energy per atom, the second finite difference of total energies, dissociation energy and HOMO-LUMO of corresponding ground-state structures were calculated. The isodensity surface corresponding to the highest occupied state was used to analyze the charac- teristics of bonding of BenLi（ n = 1-12） clusters. The results indicate that size n = 4 and 9 are magic numbers of the BenLi clusters and the size evolution of the Ben Li bonding properties is from covalent bonding-like to ionic bonding-like behavior.

关 键 词：BenLi团簇 基态结构 稳定性 密度泛函 

分 类 号：O561.1[理学—原子与分子物理]