Date Published:
SEP 11Abstract:
The structural and dynamical properties of a saturated chemisorbed hydrogen monolayer on a model bcc(110) metal surface were studied by molecular dynamics simulations over a range of temperatures from 100 to 300 K. The potential function used, including both the hydrogen/metal interaction and the interactions between the hydrogens, was calibrated in part from experimental data. At low temperatures, the monolayer has an ordered, broken symmetry state with regard to the underlying metal surface. As temperature is increased, an order-disorder transition takes place. We report studies of static and dynamical structure factors; of pertinent order parameters and, where applicable, of phonon dispersion in order to gain insight into the phases. The disordered phase exhibits anisotropy with uniaxial short-range order. We comment on the relation of the results to recent experimental studies of H/W(110) and H/Mo(110), and suggest future experiments to explore the high temperature phase. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
