A molecular dynamics study of the energy of activation of a vacancy in an ideal xenon monolayer and a monolayer of xenon adsorbed on silver(111).

Abstract

We present a molecular dynamics study of the activation energy of a vacancy in a monolayer of xenon with two and three degrees of freedom, in the latter case in the presence of a Ag(111) substrate. The large activation energy decreases with the third degree of freedom. The minimum energy trajectory between two lattice positions is given. In the three dimensional case the activated atom dips while the neighboring atoms rise. With temperature the activation energy increases by about 10 percent from 5 to 65K in both the two dimensional and three dimensional cases. The interaction between two vacancies has been investigated. This interaction is attractive, long-range and strong, similar in depth to the interparticle interaction.