Steric effects in molecular adsorption due to an anisotropic repulsion

The origin of the steric effects observed in the trapping of NO on Ag(111) is investigated by classical molecular dynamics calculations using the strongly anisotropic potential of Voges and Schinke [Chem. Phys. Letters 100 (1983) 245; 95 (1983) 221]. Surface motion is included in the calculations us...

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Bibliographic Details
Published in:Surface science 1989-04, Vol.211, p.819-828
Main Authors: Kuipers, E.W., Tenner, M.G., Kleyn, A.W., Stolte, S.
Format: Article
Language:English
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Summary:The origin of the steric effects observed in the trapping of NO on Ag(111) is investigated by classical molecular dynamics calculations using the strongly anisotropic potential of Voges and Schinke [Chem. Phys. Letters 100 (1983) 245; 95 (1983) 221]. Surface motion is included in the calculations using the soft cube model. From these calculations it is found, that the highest adsorption probability will result by approaching the surface with the molecule in the less attracted orientations. The anisotropy of the repulsive potential wall plays in this case a more important role to trapping, than the anisotropy of the attractive potential well. According to the results of our calculations we could interpret the measured steric effect as caused by rotationally mediated trapping.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(89)90846-7