摘要
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Na_3B_3H_n团簇各种可能的构型进行几何优化,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(E_g)等进行了理论研究.结果表明:随着氢原子数的增加,Na_3 B_3 H_n团簇的结构由平面转变为复杂的三维立体结构;Na_3B_3H_n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;Na_3B_3H_8,Na_3B_3H_(12),Na_3B_3H_(18)和Na_3B_3H_(20)团簇稳定性大于Na_3B_3H_n中的其他团簇,为Na_3B_3H_n团簇中最稳定的几种团簇.
The geometric and electronic properties of Na3B3Hn clusters are 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 （Eiot）, vertical ionization potentials, and vertical electron affinities were determined for each Na3B3 Hn clusters. The calculation results show that ： With increasing of the number of H atoms, the structure of Na3 B3 Hn clusters transform planar into three-dimensional structure. The average binding energies, second difference in energy, HO- MO-LUMO energy gap, H-cluster interaction energy and vertical ionization potentials of Na3 B3 Hn clusters show clearly ＂odd-even＂ oscillation and the ＂magic number＂ effect. And Na3B3Hs, Na3B3H12, Na3B3H18 and Na3B3H20 clusters are more stable than other clusters.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2011年第3期466-472,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(10965002
30960031)
江西省教育厅科技研究项目(GJJ10540
GJJ11540)
井冈山大学博士科研启动基金项目
关键词
Na3B3Hn团簇
密度泛函理论
几何结构
电子性质
Na3B3Hn clusters, density functional theory, geometric structures, electronic properties
