title: Microsolvation of NO(+) in Ar(n) clusters: A theoretical treatment.
abstract: At present, we investigate the structure and the stability of NO(+)Arn (n ≤ 54) ionic clusters using analytical potential functions. The energy of these systems is described using additive potentials with VNO(+)Ar and VAr-Ar representing the pair potential interactions. To find the geometry of the lowest energy isomers of the NO(+)Arn clusters, we use the so-called basin hopping method of Wales et al. which combines a Monte-Carlo exploration and deformation method. The reliability of our model was checked by deriving the structures of the NO(+)Arn systems (n = 1, 2, 3 and 4) using ab initio Moller-Plesset perturbation theory up to second order (MP2) in connection with the aug-cc-pVTZ basis set. Magic numbers for sizes n = 8, 12, 18, 22, and 25 are found and they show a high relative stability. Our results reveal that a transition in the NO(+) ion coordination from 8 (square antiprism) to 12 (icosahedrons) occurs for n = 11. Examination of the stable structures of the ionic clusters demonstrates that the first solvation shell closes at n = 12. Furthermore, we found that the NO(+)Arn (n = 12-54) clusters are structurally very similar to the homogenous rare gas clusters with a polyicosahedral packing pattern. The distribution exhibits an additional magic number at n = 54, consistent with the completion of a second solvation sphere around NO(+). The effects of microsolvation of NO(+) cation in Ar clusters are also discussed. Generally, our results agree with the available experimental and theoretical findings on NO(+)Arn clusters and more generally on diatomics solvated in Ar clusters.
authors.affiliation: Unité de recherche d'Etude des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, 5019 Monastir, Tunisie.
authors.forename: F E
authors.initials: FE
authors.lastname: Ben Mohamed
authors.affiliation: Unité de recherche d'Etude des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, 5019 Monastir, Tunisie.
authors.forename: M
authors.initials: M
authors.lastname: Slama
authors.affiliation: Unité de recherche d'Etude des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, 5019 Monastir, Tunisie.
authors.forename: H
authors.initials: H
authors.lastname: Hammami
authors.affiliation: Unité de recherche d'Etude des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, 5019 Monastir, Tunisie.
authors.forename: M
authors.initials: M
authors.lastname: Ben El Hadj Rhouma
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Blvd. Descartes, 77454 Marne-la-Vallée, France.
authors.forename: M
authors.initials: M
authors.lastname: Hochlaf