A simulation of naphthalene matrix isolation: comparison with experiments Original Research Article

The trapping of a naphthalene molecule in an argon matrix is simulated using an original method based on classical molecular dynamics calculations. A numerical simulation of the gas mixture deposition on a cold argon surface reproduces the matrix growing process. Three main trapping sites are obtained. The naphthalene replaces four or five argon atoms in the (1 1 1) crystallographic plane, or four argon atoms in the (0 0 1) crystallographic plane of the fcc argon lattice structure. The simulated structures are correlated to experimental site effects: the spectroscopic and dynamic molecular properties depend only on the lattice plane occupied by the naphthalene.