Solvation of Na+ in argon clusters.
The structures and stabilities of Ar(n)Na+ clusters (n < or = 54) are investigated using atomistic potentials fitted to reproduce ab initio calculations performed at the coupled-cluster level on the smaller clusters. Polarization effects are described using either the interaction between dipoles induced by the sodium ion, or a small charge transfer in the framework of a fluctuating charges model. In both models, extra three-body contributions of the Axilrod-Teller type are also included between the sodium ion and all pairs of argon atoms. The two models predict essentially similar growth patterns, and a transition in the metal ion coordination from 8 (square antiprism) to 12 (icosahedron) is seen to occur near n = 50, in response to the intrasolvent constraints.
Ben El Hadj Rhouma
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Laboratoire d'Etudes des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, Monastir, Tunisia. mounir.benrahouma@ipeim.rnu.tn
Calvo
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Spiegelman
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