Journal of Chemical Physics, Vol.113, No.3, 1097-1103, 2000
Solvation effects in large binary van der Waals clusters with high doping rates
We present a molecular-dynamics study of the pickup process for impurity rates around 50% for Ne, SiF4, Kr, and Xe dopants deposited onto Ar-502 host clusters under quasiexperimental conditions. Under those conditions, the investigated mixed clusters never become liquid and only exhibit solid-solid structural transitions. For both Xe and SiF4 guest particles, we find strong solvation effects leading to final cluster structures dramatically different from those expected for small doping rates. While SiF4 molecules are normally believed to always reside in surface states of the argon cluster, we demonstrate that they can actually end up in deep permanent matrix states for sufficiently high guest particle concentrations.