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• W1975631567 abstract "Molecular dynamics (MD) simulations have been carried out of the non-dissociative sticking probability of carbon monoxide on the clean (1 0 0) face of a copper crystal, as a function of incident translational energy, Etr, and incident angle with respect to the surface normal, θ. The computed sticking probabilities do not obey the standard functional dependence on Etrcosnθ. Rather, in order to fit this functional form, the exponent n must vary from the usual positive values at low incident energies to negative values at high energies, with a crossover from positive to negative at 0.5 eV. A negative n reflects a higher sticking probability at normal incidence than at oblique incidence for the same incident energy. This suggests that the effective corrugation is energy dependent and very pronounced at energies above 0.5 eV, in spite of the fact that Cu(1 0 0) is a smooth crystal face and its interaction with intact CO is chemically simple. Similar behavior has been observed experimentally for related systems, CO on Ni(1 0 0) and NO on Pt(1 1 1). In order to identify the source of this apparent strong corrugation, we have carried out MD simulations in which the moment of inertia of the CO molecule was artificially altered. We show that deeper penetration into the surface at higher energies is a negligible effect. The major contribution to the large, energy-dependent corrugation is a dynamic one; at low incident energies the CO molecular axis has time to continuously reorient into energetically favorable directions, whereas at high energy this orientational “steering” is much less complete. This, in conjunction with the strong directionality of the CO–Cu(1 0 0) binding, produces a large effective corrugation at high incident energy. We conclude that this source of large effective corrugation will apply generally to molecule–surface systems for which the orientational and lateral degrees of freedom are strongly coupled." @default.
• W1975631567 created "2016-06-24" @default.
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• W1975631567 date "2001-04-01" @default.
• W1975631567 modified "2023-09-27" @default.
• W1975631567 title "Dynamical corrugation: simulations of the sticking of CO on Cu(100)" @default.
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• W1975631567 doi "https://doi.org/10.1016/s0039-6028(00)01111-0" @default.
• W1975631567 hasPublicationYear "2001" @default.
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