原子与分子物理学报2018，Vol.35Issue(1)：47-53,7.DOI:10.3969/j.issn.1000-0364.2018.01.008
X@Mg8B14(X=H,Li)团簇核壳结构与性质的密度泛函理论研究
Density functional theory study on the core-shell structures and properties of X@Mg8B14(X=H, Li) clusters
摘要
Abstract
The hybrid density functional B3LYP with basis set 6-31G?has been used to optimize the geomet-ric structures of X@Mg8B14(X=H,Li) clusters and calculate their electronic structures, vibrational properties and bonding properties. The calculated results show that the optimized X@Mg8B14(X=H,Li) clusters are rug-by-like core-shell structure,and their point groups are D2h. The bond properties of the clusters are analyzed by using the natural bond orbital method,and it is found that sp hybridized orbit makes chiefly bond of B atom and s orbit makes bond of Mg atom in X@Mg8B14(X=H,Li) clusters. The charge transferring occurs between B atoms and Mg atoms,a large number of electrons are accumulated in B atomic layer,and the gotten electronic number is increased greatly in B atomic layer,especially after encapsulating Li atom.关键词
H@Mg8B14/Li@Mg8B14/密度泛函理论/结构与性质Key words
H@Mg8B14/Li@Mg8B14/Density functional theory/Structure and properties分类
数理科学引用本文复制引用
陈思博,张梅玲..X@Mg8B14(X=H,Li)团簇核壳结构与性质的密度泛函理论研究[J].原子与分子物理学报,2018,35(1):47-53,7.基金项目
国家自然科学基金(51562022) （51562022）
