原子与分子物理学报Issue(6)：902-908,7.DOI:10.3969/j.issn.1000-0364.2014.06.009
Bn（n＝2－8）团簇结构和稳定性的密度泛函理论研究
Density functional theory study on structure and stability of Bn (n=2-8) clusters
摘要
Abstract
Density Functional Theory (DFT) with B3LYP method at 6-31G*level was used to study the geom-etries and vibrational frequencies of Bn ( n=2-8) clusters.Our results showed that most structures of Bn micro-clusters are planar forms, only a handful of three-dimensional structures are stable ground state structures. Planar configurations contain chain-like and ring-like forms.The chain-like structure is that all atoms are in same planar, and bonds of chain’ s ends are short than middle’ s.All of ring-like stable structures are n-1 atoms a-round one atom in a circle.It that the clusters of n as odd number are more stable than others is found by calcu-lating an average of the ground state binding energy of atoms and the second difference.关键词
硼团簇/密度泛函理论/几何结构与稳定性Key words
B cluster/DFT/Geometric structure and stability分类
化学化工引用本文复制引用
曹欣伟,姜振益,薛瑞波..Bn（n＝2－8）团簇结构和稳定性的密度泛函理论研究[J].原子与分子物理学报,2014,(6):902-908,7.基金项目
西安市科技计划项目 （）
