Molecular dynamics simulations of desorption

A.P.J. Jansen

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Results of classical mol. dynamics simulations at low temp. of the desorption of Xe atoms from various transition metal surfaces are presented. The generalized-Langevin-equation formalism and the compensating Hamiltonian method are used. The desorption rate const. is calcd. with variational transition state theory. The effect of corrugation (Xe/Pd(100)), the coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temp.-programmed desorption spectra allows an est. to be made of the effect of the substrate on the Xe-Xe potential, and of the changes in the Xe-Pt potential at steps. [on SciFinder (R)]
Original languageEnglish
Pages (from-to)193-197
JournalSurface Science
Issue number1-3
Publication statusPublished - 1992


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