第一性原理对XMgn(X=B,Al,n=1-12)团簇的几何结构和电子性质的研究  

Density functional theory study of structures and electronic properties of XMg_n(X=B,Al,n=1—12) clusters

作　　者：田付阳[1] 王渊旭[1] 井群[1] 田凯[1] 罗有华[1,2] 

机构地区：[1]河南大学计算材料科学研究所,河南大学物理与电子学院,开封475004 [2]华东理工大学理学院,上海200237

出　　处：《物理学报》2008年第3期1648-1655,共8页Acta Physica Sinica

摘　　要：利用密度泛函理论(DFT)的B3PW91方法,在6-311G水平上对BMgn,AlMgn(n=1—12)团簇进行了几何结构优化和电子性质分析.发现随着原子个数的增加,B原子进入镁团簇的内部,而AlMgn和镁团簇有相似的生长模式.B,Al原子的掺杂均能使镁团簇的平均结合能增大,稳定性增强,BMgn,AlMgn(n=1—12)团簇的稳定性主要由几何结构决定.由于B,Al原子的诱导,主体镁团簇的3p轨道的自然键轨道(NBO)电荷布居有了较大改变.AlMgn团簇的Mg原子3p轨道NBO电荷布居的平均值的峰值与AlMgn团簇的稳定性一致.Geometry optimization and electronic properties of BMgn , AlMgn （ n = 1-12） clusters have been studied based on density functional theory （DFT） . With the increase of the number of Mg atoms, the boron atom gradually comes into the interior of the Mgn cluster. However, the growth patterns of AlMgn clusters are similar to that of magnesium clusters. Doping of a B or Al atom makes the average binding energy higher and the stability enhanced. The atomic configuration plays a dominant role in the stability of B, Al atom doped magnesium clusters. The induction of B, Al atoms makes the NBO charge population of host magnesium clusters obviously altered. The peak of the average NBO charges population of 3p orbital of Mg atoms in AlMgn clusters is in agreement with the stability of AlMgn （ n = 1-12） clusters.

关 键 词：密度泛函理论 最低能量结构 BMgn团簇 AlMgn团簇 NBO电荷布居 第一性原理 

分 类 号：O641.1[理学—物理化学]