Solvation onset of Ca in mixed helium droplets

Within density functional theory, we have addressed the solvation onset of Ca atoms in small, mixed helium drops. As a case of study, we have considered a Ca@4He50 droplet to which we have first added one single 3He atom. Next, the structure of spin-saturated Ca@3He N3+4He50 droplets with N3=18, 32, 50 and 68 is determined and used to infer the number of 3He atoms needed to solvate the Ca atom for that particular system