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dc.contributor.authorGuimarães, M. N.-
dc.contributor.authorAlmeida, M. M. de-
dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorPrudente, F. V.-
dc.description.abstractWe present a thermodynamic perspective of the microsolvation of ions by rare gas atoms, which is based on parallel tempering Monte Carlo (PTMC) simulations. This allows the establishment of a clear relationship between the structure of the solvation shells and the heat capacity (CV) as a function of the number of individual solvent species. The dependence of CV on the temperature allows the identification of the internal structure rearrangements and the onset of partial or total melting of the clusters. As an application, we have employed the PTMC technique to study the thermodynamic properties of clusters resulting from the microsolvation of Li+ by argon atoms. Specifically, calculations have been carried out for the clusters Li+Arn (n = 4-18, 33, 34, and 38) by applying two different potential energy surfaces (PESs): one includes only two-body interactions, while the other also incorporates three-body contributions. Whenever possible, we compare the present thermodynamic results with global optimization studies carried out previously (F. V. Prudente, J. M. C. Marques and F. B. Pereira, Phys. Chem. Chem. Phys., 2017, 19, 25707; W. S. Jesus et al., Int. J. Quantum Chem., 2019, 119, e25860). We conclude that the melting process arises for lower temperatures when the model PES accounts for three-body interactions. Additionally, we characterize the melting processes of the first and second solvation shells. For some specific clusters, structural rearrangements of the most external argon atoms are observed at very low
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico” (CNPq) for grants (311093/2016-7). Laboratório de Computação Avançada, Universidade de Coimbra. Centro Nacional de Computação, Universidade Federal do Rio Grande do
dc.publisherRoyal Society of Chemistrypt
dc.titleA thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argonpt
degois.publication.titlePhysical Chemistry Chemical Physics : PCCPpt
item.fulltextCom Texto completo-
item.languageiso639-1en- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- Chemistry Center- de Ciências e Tecnologia, Universidade de Coimbra-
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