Molecular dynamics study of the surface diffusion of n-alkane like adsorbates. II. Role of chain stiffness

D. Cohen; Y. Zeiri

doi:10.1016/0039-6028(92)90111-I

Molecular dynamics study of the surface diffusion of n-alkane like adsorbates. II. Role of chain stiffness

D. Cohen, Y. Zeiri

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Abstract

In the present study molecular dynamics calculations were utilized to simulate the surface diffusion of chain like adsorbates. The main goal of these calculations was to study the role of chain rigidity and its influence on the details of the surface diffusion mechanism of such adsorbates. We have found that the diffusion coefficient of both "stiff" and "floppy" adsorbates may be described by an Arrhenius expression. In addition both the activation energy for diffusion and the preexponential factor describing the diffusion coefficients of "stiff" adsorbates were larger than the corresponding quantities of "floppy" chains. The results of these calculations were compared to the available experimental data and a good qualitative agreement was found between the two.

Original language	English
Pages (from-to)	173-184
Number of pages	12
Journal	Surface Science
Volume	274
Issue number	1
DOIs	https://doi.org/10.1016/0039-6028(92)90111-I
State	Published - 15 Jul 1992
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(92)90111-I

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title = "Molecular dynamics study of the surface diffusion of n-alkane like adsorbates. II. Role of chain stiffness",

abstract = "In the present study molecular dynamics calculations were utilized to simulate the surface diffusion of chain like adsorbates. The main goal of these calculations was to study the role of chain rigidity and its influence on the details of the surface diffusion mechanism of such adsorbates. We have found that the diffusion coefficient of both {"}stiff{"} and {"}floppy{"} adsorbates may be described by an Arrhenius expression. In addition both the activation energy for diffusion and the preexponential factor describing the diffusion coefficients of {"}stiff{"} adsorbates were larger than the corresponding quantities of {"}floppy{"} chains. The results of these calculations were compared to the available experimental data and a good qualitative agreement was found between the two.",

author = "D. Cohen and Y. Zeiri",

note = "Funding Information: This researchw as supportedb y the Fund for Basic ResearchA dministeredb y the Academy of Sciencesa nd Humanities.P art of the calculations was performedo n the Cray computeri n the University of Toronto during a visit of Y.Z. in the group of Professor J.C. Polanyi. Y.Z. is grateful for the assistancein the computationsb y a num- ber of membersi n the Toronto group mainly by Dr. V. Barklay.",

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AU - Cohen, D.

AU - Zeiri, Y.

N1 - Funding Information: This researchw as supportedb y the Fund for Basic ResearchA dministeredb y the Academy of Sciencesa nd Humanities.P art of the calculations was performedo n the Cray computeri n the University of Toronto during a visit of Y.Z. in the group of Professor J.C. Polanyi. Y.Z. is grateful for the assistancein the computationsb y a num- ber of membersi n the Toronto group mainly by Dr. V. Barklay.

PY - 1992/7/15

Y1 - 1992/7/15

N2 - In the present study molecular dynamics calculations were utilized to simulate the surface diffusion of chain like adsorbates. The main goal of these calculations was to study the role of chain rigidity and its influence on the details of the surface diffusion mechanism of such adsorbates. We have found that the diffusion coefficient of both "stiff" and "floppy" adsorbates may be described by an Arrhenius expression. In addition both the activation energy for diffusion and the preexponential factor describing the diffusion coefficients of "stiff" adsorbates were larger than the corresponding quantities of "floppy" chains. The results of these calculations were compared to the available experimental data and a good qualitative agreement was found between the two.

AB - In the present study molecular dynamics calculations were utilized to simulate the surface diffusion of chain like adsorbates. The main goal of these calculations was to study the role of chain rigidity and its influence on the details of the surface diffusion mechanism of such adsorbates. We have found that the diffusion coefficient of both "stiff" and "floppy" adsorbates may be described by an Arrhenius expression. In addition both the activation energy for diffusion and the preexponential factor describing the diffusion coefficients of "stiff" adsorbates were larger than the corresponding quantities of "floppy" chains. The results of these calculations were compared to the available experimental data and a good qualitative agreement was found between the two.

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DO - 10.1016/0039-6028(92)90111-I

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JO - Surface Science

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IS - 1

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Molecular dynamics study of the surface diffusion of n-alkane like adsorbates. II. Role of chain stiffness

Abstract

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