Structures and stability of K+ cation solvated in Arn clusters

Abstract

The solvation of K⁺ cation plays an important role in various phenomena such as biological procedures, geological time, and archaeological properties. Monte Carlo (MC) simulation and DFT method are employed to study the structural and energetic characteristics of the K ⁺ Ar_n (n = 1-14) clusters. The potential model (PM) and the Basin-Hopping (BH) method are the foundation of the MC simulation. The pairwise PM (PW-PM) is improved by introducing the N-body interactions via the polarizable potential model (PPM). On the other side, the DFT functional M05-2X, combined with the 6-311++G(3d2f,2p) basis set, and the Grimme dispersion correction GD3 was used to deeply investigate the geometrical properties and the relative stability of the K ⁺ Ar_n clusters. Starting from n = 12, a structural transition from square antiprism (SA) to icosahedron (ICOS) form is detected. Additionally, the PPM allows us to examine the largest sizes (n = 15-54). Herein, the first ICOS layers are found for n = 12 and 54 cluster sizes, respectively. The binding energy and the second energy difference as a function of cluster size are used to evaluate the relative stability of K ⁺ Ar_n clusters. The obtained data are in concordance with the available results in the literature.

Keywords: Icosahedron core; K(+)Ar(n) clusters; M05–2X functional; Monte-Carlo; Potential model; Square antiprism shape.