Tracer surface diffusion at high pressures: molecular-dynamics study

Yehuda Zeiri

doi:10.1063/1.1287716

Tracer surface diffusion at high pressures: molecular-dynamics study

Yehuda Zeiri

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

Molecular dynamics simulations of tracer diffusion in the pressure range of 0-200 atmospheres were carried out to explore the relation between surface diffusion and the pressure in the gas phase. Calculations were performed for a model system describing the diffusion of an atom like particle on the Ru(001) surface. A diffusion mechanism deduced through careful analysis of a large number of individual trajectories clarified the relationship between the pressure and both pre-exponential factor and diffusion activation energy.

Original language	English
Pages (from-to)	3868-3873
Number of pages	6
Journal	Journal of Chemical Physics
Volume	113
Issue number	9
DOIs	https://doi.org/10.1063/1.1287716
State	Published - 1 Sep 2000
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1287716

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title = "Tracer surface diffusion at high pressures: molecular-dynamics study",

abstract = "Molecular dynamics simulations of tracer diffusion in the pressure range of 0-200 atmospheres were carried out to explore the relation between surface diffusion and the pressure in the gas phase. Calculations were performed for a model system describing the diffusion of an atom like particle on the Ru(001) surface. A diffusion mechanism deduced through careful analysis of a large number of individual trajectories clarified the relationship between the pressure and both pre-exponential factor and diffusion activation energy.",

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AB - Molecular dynamics simulations of tracer diffusion in the pressure range of 0-200 atmospheres were carried out to explore the relation between surface diffusion and the pressure in the gas phase. Calculations were performed for a model system describing the diffusion of an atom like particle on the Ru(001) surface. A diffusion mechanism deduced through careful analysis of a large number of individual trajectories clarified the relationship between the pressure and both pre-exponential factor and diffusion activation energy.

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U2 - 10.1063/1.1287716

DO - 10.1063/1.1287716

M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

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Tracer surface diffusion at high pressures: molecular-dynamics study

Abstract

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