Molecular dynamics simulations of desorption

A.P.J. Jansen

doi:10.1016/0039-6028(92)91438-H

Molecular dynamics simulations of desorption

A.P.J. Jansen

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Abstract

Results of classical mol. dynamics simulations at low temp. of the desorption of Xe atoms from various transition metal surfaces are presented. The generalized-Langevin-equation formalism and the compensating Hamiltonian method are used. The desorption rate const. is calcd. with variational transition state theory. The effect of corrugation (Xe/Pd(100)), the coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temp.-programmed desorption spectra allows an est. to be made of the effect of the substrate on the Xe-Xe potential, and of the changes in the Xe-Pt potential at steps. [on SciFinder (R)]

Original language	English
Pages (from-to)	193-197
Journal	Surface Science
Volume	272
Issue number	1-3
DOIs	https://doi.org/10.1016/0039-6028(92)91438-H
Publication status	Published - 1992

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title = "Molecular dynamics simulations of desorption",

abstract = "Results of classical mol. dynamics simulations at low temp. of the desorption of Xe atoms from various transition metal surfaces are presented. The generalized-Langevin-equation formalism and the compensating Hamiltonian method are used. The desorption rate const. is calcd. with variational transition state theory. The effect of corrugation (Xe/Pd(100)), the coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temp.-programmed desorption spectra allows an est. to be made of the effect of the substrate on the Xe-Xe potential, and of the changes in the Xe-Pt potential at steps. [on SciFinder (R)]",

author = "A.P.J. Jansen",

year = "1992",

doi = "10.1016/0039-6028(92)91438-H",

language = "English",

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pages = "193--197",

journal = "Surface Science",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Molecular dynamics simulations of desorption

AU - Jansen, A.P.J.

PY - 1992

Y1 - 1992

N2 - Results of classical mol. dynamics simulations at low temp. of the desorption of Xe atoms from various transition metal surfaces are presented. The generalized-Langevin-equation formalism and the compensating Hamiltonian method are used. The desorption rate const. is calcd. with variational transition state theory. The effect of corrugation (Xe/Pd(100)), the coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temp.-programmed desorption spectra allows an est. to be made of the effect of the substrate on the Xe-Xe potential, and of the changes in the Xe-Pt potential at steps. [on SciFinder (R)]

AB - Results of classical mol. dynamics simulations at low temp. of the desorption of Xe atoms from various transition metal surfaces are presented. The generalized-Langevin-equation formalism and the compensating Hamiltonian method are used. The desorption rate const. is calcd. with variational transition state theory. The effect of corrugation (Xe/Pd(100)), the coverage dependence (Xe/Pt(111)), and the effect of steps (Xe/Pt(112)) are studied. A comparison with temp.-programmed desorption spectra allows an est. to be made of the effect of the substrate on the Xe-Xe potential, and of the changes in the Xe-Pt potential at steps. [on SciFinder (R)]

U2 - 10.1016/0039-6028(92)91438-H

DO - 10.1016/0039-6028(92)91438-H

M3 - Article

SN - 0039-6028

VL - 272

SP - 193

EP - 197

JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

Molecular dynamics simulations of desorption

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