Bi_nTe_m(n+m=3)分子体系的结构和稳定性的密度泛函理论研究  

DENSITY-FUNCTIONAL THEORY STUDY OF STRUCTURES AND STABILITIES OF Bi_nTe_m(m+n=3) MOLECULES

作　　者：白丽娜[1] 张影[1] 

机构地区：[1]黑龙江大学

出　　处：《哈尔滨师范大学自然科学学报》2008年第6期43-45,共3页Natural Science Journal of Harbin Normal University

基　　金：黑龙江省教育厅资助项目(11533046)

摘　　要：利用密度泛函理论(DFT)在B3LYP/LANLADZ水平上对B inTem(n+m=3)分子体系的几何构型和稳定性进行了系统的研究,通过对体系的能量、结合能的计算分析,确定体系的基态结构均为具有C2V对称性的弯曲结构,掺杂后体系B i2Te和B iTe2的稳定性比单元分子体系B i3和Te3的稳定性增强.The equilibrium geometries and stabities of BinTem （n ＋ m = 3 ） molecules have been systematically investigated by using the density - functional approach at B3LYP/LANL2DZ level. The results show that the ground state structure of Bi,Te, （ n ＋ m = 3 ） molecules is the bent structure with C2v symmetry. The total energies and the binding energies are evaluated, which indicated that the doping molecules Bi2Te and BiTe2 are more stable than the pure molecules Bi3 and Te3.

关 键 词：BinTem(n+m=3)分子 几何构型 稳定性 结合能 

分 类 号：O641.121[理学—物理化学] O561.1[理学—化学]