【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.更多还原

【Abstract】 The ground state configuration of Mg_n(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 Mg_n(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 Mg_n(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.更多还原