Trapping of guests in a rare gas matrix: A molecular dynamics simulation

Abstract

A molecular dynamics simulation of the trapping of a guest molecule in a rare gas matrix deposition is presented. Using Lennard-Jones pairwise potentials, the shape and size of trapping sites are seen to depend on the preparation conditions, particularly the temperature and the cooling rate. The proper way to obtain a defect-free matrix is by depositing at temperatures that are somewhat lower than the annealing temperature.