Authors: Garcia-Arroyo, Esther; Hernandez, Marta, I; Gonzalez-Lezana, Tomas; Campos-Martinez, Jose; Hernandez-Rojas, Javier; Breton, Jose
Journal: THEORETICAL CHEMISTRY ACCOUNTS
Publication date: 2021/06/07
Abstract: We study the growth of rare gases (Rg) Ne, Ar and Kr on coronene (Cor) molecules, Cor-(Rg)(N). The study is taken up to sizes N=60, and we show the global energy minima for those clusters. Improved Lennard-Jones and atom-bond potentials are used to represent the Rg-Rg and Rg-Cor interactions, respectively. The Basin-Hopping (BH) global optimization technique is employed to locate the putative global energy minimum structures. Results are presented for Cor-(Ne), Cor-( Ar) and Cor-(Kr) systems. Both classical Cor-(Ar)(N) and Cor-(Kr)(N) clusters present the same “magic numbers” for N=3, 6, 10, 14, 19 and 38. This last number marks the first layer of solvation. For Cor-(Ne) N clusters, we consider quantum effects adding the zero-point energy (ZPE) into the classical potential energy minima (BH-ZPE). This semiclassical approximation is compared with quantum diffusion Monte Carlo (DMC) calculations up to N=20, obtaining a good agreement and showing that this approximation works reasonably well. In this BH-ZPE approach, high stability configurations for Cor-(Ne) N clusters are obtained at N=6, 14, 42, 51 and 57. However, we have not found any evidence of a first solvation layer using either the semiclassical BH-ZPE or the classical BH one.