NaB_5H_n团簇的几何结构与电子性质的理论研究

使用密度泛函理论（DFT）的杂化密度泛函B3LYP方法在6-311＋g（d）基组水平上对NaB5Hn团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构：并对最稳定结构的平均结合能（Eb）,二阶能量差分（△2E）和能隙（Eg）等进行了理论研究：结果表明,随着氢原子数的增加,NaB5Hn团簇的结构由平面转变为复杂的三维立体结构,当氢原子数小于4时,簇的结构为平面构型,其他所有的团簇都是三维立体结构;NaB5Hn团簇的平均结合能、二阶差分能和能隙等均表现出明显的＂奇-偶＂振荡和＂幻数＂效应;NaB5H8,NaB5H12,NaB5H18和NaB5H20团簇稳定性大于NaB5Hn中的其他团簇,为NaB5Hn团簇中最稳定的几种团簇。

GEOMETRIC STRUCTURES AND ELECTRONIC PROPERTIES OF NaB_5H_n CLUSTERS

The geometric and electronic properties of NaB5Hn clusters were investigated at the B3LYP/6-311＋g（d） levels of theory.Structural features,average binding energies（Eb）,second difference in energy（△2E）,HOMO-LUMO energy gap（Eg）,H-cluster interaction energy（Eint）,vertical ionization potentials,and vertical electron affinities were determined for each NaB5Hn clusters.The calculation results show that：With increasing of the number of H atoms,the structure of NaB5Hn clusters transform planar into three-dimensional structure.The average binding energies,second difference in energy,HOMO-LUMO energy gap,H-cluster interaction energy and vertical ionization potentials of NaB5Hn clusters show clearly ＂odd-even＂ oscillation and the ＂magic number＂ effect.And NaB5H8,NaB5H12,NaB5H18 and NaB5H20 clusters are more stable than other clusters.