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

Fraenkel, Ruchama; Haas, Yehuda
March 1994
Journal of Chemical Physics;3/15/1994, Vol. 100 Issue 6, p4324
Academic Journal
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.


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