Diffusion Monte Carlo description of Cs2–(4He)N clusters: an example of weak dopant–helium interaction

Abstract

In this paper, we study the energy and geometric properties of Cs2–(4He)N clusters, 2 <= N <= 20, N even, through a diffusion Monte Carlo methodology. Considering the results for doped clusters in which the He–impurity interaction dominates over the He–He one, our aim is to investigate the case when this assumption is not fulfilled anymore and the helium–helium potential becomes dominant. We find a scenario where a pure helium subcomplex is formed, leaving out the alkaline dimer, with the largest species gathering the helium atoms in a two-shell-like structure, the first of which is filled with ten particles. Our results are in agreement with previous theoretical and experimental findings.