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中文摘要：
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Na3B3Hn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（LX2E）和能隙（E）等进行了理论研究．结果表明：随着氢原子数的增加，Na3B3Hn团簇的结构由平面转变为复杂的三维立体结构；Na3B3Hn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；Na3B3H8，Na3B3H12，Na3BH18和Na3B3H20团簇稳定性大于Na3BHn中的其他团簇，为Na3B3Hn团簇中最稳定的几种团簇．
英文摘要：
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.
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