Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters
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Updated: Jan 28, 2026

Stable Aqueous Suspensions of Manganese Ferrite Clusters with Tunable Nanoscale Dimension and Composition
Published on: February 5, 2022
Wanderson S Jesus1,2, Frederico V Prudente1, Jorge M C Marques2
1Instituto de Física , Universidade Federal da Bahia , 40170-115 Salvador , Bahia , Brazil.
Abstract:
The microsolvation of Li+ by both argon and krypton atoms has been studied based on a new potential energy surface that includes two- and three-body interactions; the potential terms involving the lithium ion were calibrated with CCSD(T)/aug-cc-pVQZ energies after being corrected for the basis-set superposition error. The structures of the Li+Ar nKr m ([Formula: see text]) clusters arising from global optimization show a first solvation shell preferentially occupied by krypton atoms. These binary-solvent microsolvation clusters are most stable when the total number of krypton (argon) atoms occupy the first (second) solvation shell.
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