%0 Journal Article
%T X@Mg8B14（X=H, Li）团簇核壳结构与性质的密度泛函理论研究<br>Density functional theory study on the core-shell structure and properties of X@Mg8B14(X=H, Li) clusters
%A 陈思博
%A 张梅玲
%J 原子与分子物理学报
%D 2018
%X 运用杂化密度泛函B3LYP方法，在6-31G*水平上对X@Mg8B14（X=H, Li）两种团簇进行了几何结构优化，并计算了其电子结构、振动特性和成键特性。计算结果表明：优化后的X@Mg8B14（X=H, Li）团簇均为橄榄球状核壳结构，其对称性点群均为D2h。用自然键轨道方法分析了成键性质，发现X@Mg8B14（X=H, Li）团簇中B原子主要是sp杂化轨道参与成键，Mg原子主要是s轨道参与成键。Mg原子和B原子之间发生了大量的电子转移，在B原子层堆积了大量的电子；尤其是封装Li原子后，B原子层得电子数量明显增加。<br>The hybrid density functional B3LYP has been used with basis set 6-31G* to optimize geometric structure，and calculate electronic structure, vibrational properties and bonding properties of X@Mg8B14(X=H, Li) clusters. The calculated results show that the optimized X@Mg8B14(X=H, Li) clusters are rugby-like core-shell structure, and their point group are D2h. The bond properties of the clusters are analyzed by using natural bond orbital method, and it is found that sp hybridized orbit make chiefly bond of B atom and S orbit make 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 were accumulated in B atomic layer, and gotten electronic number were increased greatly in B atomic layer, especially after encapsulating Li atom.
%K H@Mg8B14 Li@Mg8B14
%K 密度泛函理论
%K 结构与性质&lt
%K br&gt
%K H@Mg8B14
%K Li@Mg8B14
%K Density functional theory
%K Structure and Properties.
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17143&flag=1