Structures and stability of K+ cation solvated in Arn clusters

Slama, Marwa; Laajimi, Maha; Ghalla, Houcine; Ben El Hadj Rhouma, Mounir

doi:10.1016/j.jmgm.2023.108692

Cited by 1 publication

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“…Using the interaction potential based only on two-body terms [21], it has also been shown that the number of argon atoms in the first solvation shell increases to 8 and 12 when considering the microsolvation of Na + and K + , respectively. These results are in agreement with those of a previous study on Na + Ar n using an analytical potential that includes three-body terms [14], and they are corroborated by a recent work on K + Ar n applying density functional theory [22]. Additionally, the closure of the first solvation shell in these systems is characterized by strong magic numbers [21,23], which may be attenuated by including three-body terms in the potential energy surface [23].…”

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confidence: 91%

Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell

Marques,

Prudente

2024

Symmetry

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Small Li+Arn clusters are employed in this work as model systems to study microsolvation. Although first and second solvation shells are expected to be the most relevant ones for this type of atomic solvents, it is also interesting to explore larger clusters in order to identify the influence of external atoms on structural and thermodynamic properties. In this work, we perform a global geometry optimization for Li+Arn clusters (with n=41−100) and parallel tempering Monte Carlo (PTMC) simulations for some selected sizes. The results show that global minimum structures of large clusters always have 6 argon atoms in the first solvation shell while maintaining the number of 14 or 16 argon atoms in the second one. By contrast, third and fourth solvation shells vary significantly the number of argon atoms with the cluster size, and other shells can hardly be assigned due to the reduced influence of Li+ on the external argon atoms for large clusters. In turn, PTMC calculations show that the melting of the most external solvation shells of large microsolvation clusters occurs at T∼50K, which is independent of cluster size. Structural transitions can be observed between quasi-degenerated structures at low temperatures. Moreover, the present results highlight the fluxional character of the external solvation shells of these large Li+Arn clusters, which may be seen as typical “snowball” structures.

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