Microsolvation of neutral dopants in small He clusters: relative locations of Li and Na atoms

Quantum Calculations of binding energies and spatial distributions are carried out using Diffusion Monte Carlo (DMC) methods for several bosonic helium clusters containing lithium and sodium atoms as neutral impurities. The global interaction forces have been constructed via sum-of-potentials models with accurate empirical potentials for the two-body (2B) forces, disregarding many-body (MB) effects on such weakly interacting systems. The results clearly show that both impurities can bind to the helium clusters but that they chiefly reside outside them and do not undergo microsolvation