Na-B小团簇的密度泛函理论研究  

Density functional study of small Na-B clusters

作　　者：阮文[1] 谢安东[1] 余晓光[1] 伍冬兰[1] 

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《四川大学学报（自然科学版）》2011年第1期99-108,共10页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10965002,30960031);江西省教育厅科技研究项目(GJJ10540);井冈山大学博士科研启动基金项目

摘　　要：使用Gaussian03程序包,采用密度泛函B3LYP在6-311+G(d)基组水平上对Na_nB_m(n+m=6)团簇进行理论研究.通过对Na_nB_m团簇的几何结构、能量、最高占据轨道和最低空轨道能隙、振动频率以及原子电荷分布等进行分析.结果表明,随着Na原子数的增加,Na_nB_m团簇的稳定性下降,其化学活性增强.在所有的最稳定构型中,均表现为有一定量的电荷由B原子向Na原子转移.In this paper we present the results of a detailed theoretical research for the small NanBm （m＋ n=6） clusters by means of density functional theory （DFT）. All calculations were performed by using Gaussian03 program. For the optimization of the clusters, 6-311＋G （d） basis set was employed. The stable configurations, binding energies, HOMO - LUMO energy gaps, average boron and natrium charge distribution, and vibrational frequencies of Na,,Bm （m＋n= 6） clusters are investigated. Our results show that as the number of Na atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to natrium atoms on average.

关 键 词：密度泛函理论 Na-B小团簇 几何性质 电荷性质 

分 类 号：O561.1[理学—原子与分子物理]