摘要
采用密度泛函理论中的有限电场方法,优化得到团簇Mg_n(n=2～15)的基态构型,运用广义梯度近似(GGA)下的交换关联势(PBE)和有效芯势(ECP),选择自旋非限制性和双数值极化基组,研究了团簇Mg_n(n=2～15)的平均束缚能Eb、HOMO-LUMO能隙Gap、偶极矩EDM和极化率EDP等特性随总原子数n增加的演化规律.结果表明,团簇Mg_n(n=2～15)的特性随总原子数n增加变化显著,同时有金属性与半导体属性的转变行为.
The ground state configuration of Mgn （ n = 2 ～ 15 ） clusters have been optimized by finite field method based on density functional theory, and the evolution behavior of average binding energy, HOMO- LUMO energy gap, electrical dipole moment （EDM） and electrical dipole polarizability （EDP） of Mgn （n = 2 ～ 15 ）clusters variation with increasing total atom number of clusters, have been investigated by the generalized gradient approximation （GGA） of PBE exchange associated functions including effective core potential （ ECP）, spin unrestrictive and double - number polarization group. The results showed that these properties Mgn （n = 2 ～15 ） clusters change significantly with the increase of the total number of atoms n, at the same time, the transformation behavior from metal to semiconductor have been found.
出处
《凯里学院学报》
2017年第6期1-4,共4页
Journal of Kaili University
基金
贵州省科学技术基金项目(黔科合J字[2011]2114)
贵州省普通高等学校创新人才团队(黔教合人才团队字[2012]06)
关键词
团簇
构型
特性
cluster
configuration
characteristi
