Journal of Physical Chemistry A, Vol.110, No.15, 5010-5016, 2006
Solvation of Na+ in argon clusters
The structures and stabilities of ArnNa+ clusters (n <= 54) are investigated using atomistic potentials fitted to reproduce A 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.