Among noble gases, Helium and Neon have smaller size, high ionization potential and low polarizability due to which these two gases exhibit weak binding affinities toward any surface. Bartlet’s discovery and subsequent similar successful discoveries of stable complexes of noble gases opened new avenues for the storage of noble gases particularly on the new surfaces and their interactions for the storage of these gases. Here, we report the adsorption of light noble gases on polycationic clusters. Our current work not only investigates the interaction behavior of He and Ne with (Sb7Te8)⁵⁺ cluster but also explores the saturation limit of the cluster for He and Ne. Stability of various complexes of He and Ne with cationic surfaces is determined by the calculation of their interaction energies which reveal that the adsorption of single and multiple atoms of noble gases at faces of double cubic cluster is comparatively more favorable than at the bond lengths. Electronic properties such as HOMO-LUMO gaps show that complexes of He and Ne are more stable electronically than that of pure cluster, because HOMO-LUMO gap of complexes are higher than the bare polycationic cluster. NCI analysis of iso-surfaces and RDG maps confirms the presence of van der Waals forces between light noble gases and polycationic clusters. Saturation studies reveal that cluster can adsorb eleven He and/or ten Ne atoms with no or minimum distortion in the geometry of cluster. The results showed that Ne has greater tendency to interact with polycationic clusters due to the large electronic cloud and polarizability value than He.

在稀有气体中，氦气和氖气的尺寸较小，电离势高且极化率低，因此这两种气体对任何表面的结合亲和力均较弱。Bartlet的发现以及随后类似的成功发现稀有气体的稳定络合物为稀有气体的储存开辟了新途径，特别是在新的表面上以及它们在储存这些气体时的相互作用。在这里，我们报告轻质稀有气体在聚阳离子簇上的吸附。我们当前的工作不仅研究了He和Ne与（Sb7Te8）⁵⁺的相互作用行为聚类，但还探索了He和Ne的聚类的饱和极限。He和Ne与阳离子表面的各种配合物的稳定性是通过计算它们的相互作用能来确定的，这表明稀有气体的单原子和多原子在双立方簇表面的吸附比在键长处相对更有利。电子性质（如HOMO-LUMO间隙）表明，He和Ne的络合物在电子上比纯簇更稳定，因为络合物的HOMO-LUMO间隙比裸聚阳离子簇高。等值面和RDG图的NCI分析证实了轻质稀有气体与聚阳离子簇之间存在范德华力。饱和度研究表明，团簇可以吸收11个He和/或10个Ne原子，而团簇的几何形状没有或仅有最小的畸变。结果表明，与He相比，由于较大的电子云和极化率值，Ne具有更大的与聚阳离子簇相互作用的趋势。