Microsolvation of Li<sup>+</sup> in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters

Jesus, Wanderson S.; Prudente, Frederico V.; Marques, Jorge M. C.

doi:10.1021/acs.jpca.9b00960

Cited by 9 publications

(5 citation statements)

References 55 publications

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“…In addition, since the H 2 -Cs + interaction is very anisotropic, we believe that it is worth studying the H 2 /D 2 orientational effects 10,31,32 by explicitly taking into account their rotational degrees of freedom and comparing with the more widely used pseudoatom model. The importance of three-body (3B) induction forces [33][34][35][36] is assessed as well.…”

Section: Introductionmentioning

confidence: 99%

Snowball formation for Cs⁺ solvation in molecular hydrogen and deuterium

Zárate

Bartolomei

González‐Lezana

et al. 2019

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Snowball formation for Cs⁺ solvation in molecular hydrogen and deuterium

Zárate

Bartolomei

González‐Lezana

et al. 2019

Phys. Chem. Chem. Phys.

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“…Across the years, it has been successfully applied to discover the global minima of several challenging systems involving different types of interactions. Among these, we especially refer to the works on Morse clusters [18,20], rare gases [20], transition metal alloys [21,32], charged colloids [31,33], and aggregates resulting from the microsolvation of alkali metal ions with rare-gas atoms [21,23,25,34,35].…”

Section: Evolutionary Algorithm For Structure Optimizationmentioning

confidence: 99%

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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“…in microsolvation of ions 12 like Li + with water, 13 water-ammonia mixtures, 14 methanol, 15,16 and noble gases. [17][18][19] Poblotzki et al 20 point out the particular relevance of furan derivate microsolvation in alcohols due to the interesting interplay of polar and non-polar docking sites. Dimers of furan derivates and alcohols or water have been investigated in a number of studies as pointed out by Gottschalk et al, 10 preferring OHbonding with smaller, more polar partners, [21][22][23] and p-bonding with larger alcohols, 20,24,25 or being equally stable for both bonding patterns.…”

Section: Introductionmentioning

confidence: 99%