Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb₇Te₈)⁵⁺ for light noble gases (He & Ne)

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.