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• W4229452977 endingPage "106756" @default.
• W4229452977 startingPage "106756" @default.
• W4229452977 abstract "Light noble gases (helium and neon) are being used extensively in a wide range of chemical and biomedical industries. Hence, there must be an adequate supply of the gases to meet the ever increasing need of these gases. However, the small size and high ionization potential due to completely filled valence orbital, make He and Ne exceptionally stable elements of the periodic table. Resultantly, these noble gases have extremely weak binding potential towards any commonly used adsorbent. Thus, there is a need of such materials or surfaces that can bind with sufficiently enough interaction energy to store these noble gases. Here, we report a polycationic cluster (Sb7Se8Cl2)3+ as one of the potential storing material for He and Ne. In this study, we have explored the interaction potential of cationic cluster for single and multiple He and Ne with the cluster through density functional theory (DFT). We have calculated the maximum storage capacity of (Sb7Se8Cl2)3+ for storing of He and Ne through interaction energies. The results of interaction energies are supported through electronic properties such as frontier molecular orbital (FMO) analysis and non-covalent interaction (NCI) analysis. The gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) shows that with the increase in number of adsorbed He/Ne atoms, the stability of cluster is increased until we achieve the saturation point. The saturation limit of the studied cluster is six, further increase in number adsorbed He/Ne atom resulted in distortion of (Sb7Se8Cl2)3+. The NCI analysis shows that the van der Waals interactions are present between the polycationic cluster and the light noble gases. Our results show that Ne has better binding affinity with (Sb7Se8Cl2)3+ than that of He. This is due to the comparatively larger size and higher polarizability of neon than helium." @default.
• W4229452977 created "2022-05-11" @default.
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• W4229452977 date "2022-09-01" @default.
• W4229452977 modified "2023-09-23" @default.
• W4229452977 title "Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon" @default.
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• W4229452977 doi "https://doi.org/10.1016/j.mssp.2022.106756" @default.
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