Electronic nonadiabatic effects in the adsorption of hydrogen atoms on metals
Journal article, 2005

The time-dependent, mean-field Newns-Anderson model for a spin-polarized adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time evolution of the occupation of the spin dependent adsorbate states and for the nonadiabatic and nearly adiabatic adsorbate-surface energy transfer rates are derived. Numerical solutions are obtained using characteristic parameters derived from density functional theory calculations for the H/Cu(111) system. The time evolution of the model system is shown to be strongly nonadiabatic in the vicinity of the transition point between spin-polarized and nonpolarized ground states. Away from the spin transition the nonadiabatic energy transfer is in close agreement with the nearly adiabatic limit. Near the transition, nonadiabatic effects are large and the nearly adiabatic approximation fails.


M. S. Mizielinski

University of Bath

D. M. Bird

University of Bath

Mats Persson

Chalmers, Applied Physics, Materials and Surface Theory

University of Gothenburg

S. Holloway

University of Liverpool

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 122 8 084710

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Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics



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