Abstract
The structural properties of Na(3 s)Xen and Na(3p)Xen clusters are investigated using the pseudo-potential-approximation technique. To investigate these properties of the NaXen 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 NaXen clusters favor the planar structures.The computed vertical Na(3s → 3p)Xen 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 NaXen clusters compared to that obtained for NaArn shows the size-effect of the rare gas atom.
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