【摘要】 采用密度泛函DFT中的B3LYP方法,选择sdd和6-311+g基组,对Mgn(n=2~7)小团簇的各种可能结构进行优化,得到了它们的基态平衡结构并计算出其原子化能.研究表明:随着团簇尺寸的增大,单个原子的平均原子化能逐渐增大.同时分析了团簇的最高占据轨道与最低空轨道之间形成的能级间隙.计算出了电子亲和能和电离势.最后分析了费米能级、电子亲和能和电离势的变化规律及其原因.更多还原

【Abstract】 The possible geometrical and electronic structures of small Mg_n(n=2-7) clusters are optimized by mean of density functional theory(DFT).The effects of electron correlation are included in these calculations.The ground state equilibrium geometries and the atomization energies of Mg_n(n=2-7) clusters have been calculated.It is shown that the atomization energy increases with the incredsing cluster size.The Fermi levels and HOMO-LUMO gaps are investigated.Meanwhile,the electron affinities(EA) and the ionization potentials(IP) are calculated.Finally,explain why they work in this way.更多还原