title: Ion size influence on the Ar solvation shells of M(+)-C6F6 clusters (M = Na, K, Rb, Cs).
abstract: The size-specific influence of alkali metal ions in the gradual transition from cluster rearrangement to solvation dynamics is investigated by means of molecular dynamics simulations for alkali metal cation-hexafluorobenzene systems, M(+)-C(6)F(6) (M = Na, K, Rb and Cs), surrounded by Ar atoms. To analyze such transition, different small aggregates of the M(+)-C(6)F(6)-Ar(n) (n = 1, ..., 30) type and M(+)-C(6)F(6) clusters solvated by about 500 Ar atoms are considered. The Ar-C(6)F(6) interaction contribution has been described using two different formalisms, based on the interaction decomposition in atom-bond and in atom-effective atom terms, which have been applied to study the small aggregates and to investigate the Ar solvated M(+)-C(6)F(6) clusters, respectively. The selectivity of the promoted phenomena from the M(+) ion size and their dependence from the number of Ar atoms is characterized.
authors.affiliation: IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain. m.alberti@ub.edu
authors.forename: M
authors.initials: M
authors.lastname: Albertí
authors.forename: N
authors.initials: N
authors.lastname: Faginas Lago
mesh_terms: D001128:Argon / Q000737:chemistry*; D002414:Cations, Monovalent / Q000737:chemistry; D005466:Fluorocarbons / Q000737:chemistry*; D008672:Metals, Alkali / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D012995:Solubility; D012997:Solvents; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D002414:Cations, Monovalent; D005466:Fluorocarbons; D008672:Metals, Alkali; D012997:Solvents; D001128:Argon; C003005:hexafluorobenzene