The structural properties of Na(3 s)Xe_n and Na(3p)Xe_n clusters are investigated using the pseudo-potential-approximation technique. To investigate these properties of the NaXe_n clusters, the basin-hopping global-optimization technique is employed to explore the potential-energy-surface. The obtained results show that the stablest structures for both ground and first excited states are significantly different. The sodium atom resides always at the surface of the xenon cluster for all the stable structures of the ground state. This fact is due to the weak bound of the Van der Waals interaction. Although for the first excited state, the small NaXe_n clusters favor the planar structures.

The computed vertical Na(3s → 3p)Xe_n optical-transition illustrates that the spectral absorption depends on the structural/geometric properties and the electronic transitions associated with the absorption and emission of the studied molecules. The strong spectral-shift for NaXe_n clusters compared to that obtained for NaAr_n shows the size-effect of the rare gas atom.

Na（3 s）Xe _n和Na（3p）Xe _n团簇的结构性质使用伪电位近似技术进行了研究。为了研究NaXe _n团簇的这些特性，采用了盆地跳跃全局优化技术来探索势能面。获得的结果表明，基态和第一激发态的最稳定结构显着不同。对于基态的所有稳定结构，钠原子始终位于氙簇的表面。这个事实是由于范德华相互作用的弱边界。尽管对于第一个激发态，小的NaXe _n团簇有利于平面结构。

计算的垂直Na（3s→3p）Xe _n光学跃迁表明，光谱吸收取决于结构/几何性质以及与所研究分子的吸收和发射相关的电子跃迁。与NaAr _n相比，NaXe _n团簇的强光谱偏移显示了稀有气体原子的尺寸效应。