Classical trajectory study of adsorption and surface diffusion of Si on Si(100)

Adsorption and surfacediffusion of silicon on the Si(100) plane have been investigated by classical trajectory methods using a realistic potential‐energy surface. The calculated sticking probability for adsorption is 0.965 at 1500 K and is independent of temperature. The diffusion coefficient for Si...

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Main Authors:	Ibrahim Ali , Noorbatcha, Lionel M. , Raff, Donald L. , Thompson
Format:	Article
Language:	English
Published:	American Institute of Physics (AIP) 1984
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/1/JCP1984.pdf

id	iium-35866
recordtype	eprints
spelling	iium-358662014-03-09T02:17:10Z http://irep.iium.edu.my/35866/ Classical trajectory study of adsorption and surface diffusion of Si on Si(100) Ibrahim Ali , Noorbatcha Lionel M. , Raff Donald L. , Thompson QD Chemistry Adsorption and surfacediffusion of silicon on the Si(100) plane have been investigated by classical trajectory methods using a realistic potential‐energy surface. The calculated sticking probability for adsorption is 0.965 at 1500 K and is independent of temperature. The diffusion coefficient for Si on Si(100) is evaluated by modeling the diffusion process as the jumping of the adatom from one adsorption site to another. The diffusion coefficient calculated by this approach is given by D=(6.35±1.44)×10− 4 exp(−3.63±0.47 kcal mol− 1/R T) cm2 s− 1. This value is found to be in good agreement with the diffusion coefficients calculated from the long‐time behavior of the mean square displacement and from the integrated velocity autocorrelation function. The activation energy for diffusion is found to be less than the reported experimental value of 4.6 kcal mol− 1 for the diffusion of Si on Si(111). The diffusion of Si on Si(100) is found to be directional, occurring only along channels described by the intersection of the (022̄) planes with the (110) plane. Transverse diffusion in directions described by the intersection of the (022) planes with the (100) plane is a much higher‐energy process. American Institute of Physics (AIP) 1984-04-15 Article PeerReviewed application/pdf en http://irep.iium.edu.my/35866/1/JCP1984.pdf Ibrahim Ali , Noorbatcha and Lionel M. , Raff and Donald L. , Thompson (1984) Classical trajectory study of adsorption and surface diffusion of Si on Si(100). Journal of Chemical Physics , 81 (8). 3715-3721. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/81/8/10.1063/1.448122 DOI: 10.1063/1.448122
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Ibrahim Ali , Noorbatcha Lionel M. , Raff Donald L. , Thompson Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
description	Adsorption and surfacediffusion of silicon on the Si(100) plane have been investigated by classical trajectory methods using a realistic potential‐energy surface. The calculated sticking probability for adsorption is 0.965 at 1500 K and is independent of temperature. The diffusion coefficient for Si on Si(100) is evaluated by modeling the diffusion process as the jumping of the adatom from one adsorption site to another. The diffusion coefficient calculated by this approach is given by D=(6.35±1.44)×10− 4 exp(−3.63±0.47 kcal mol− 1/R T) cm2 s− 1. This value is found to be in good agreement with the diffusion coefficients calculated from the long‐time behavior of the mean square displacement and from the integrated velocity autocorrelation function. The activation energy for diffusion is found to be less than the reported experimental value of 4.6 kcal mol− 1 for the diffusion of Si on Si(111). The diffusion of Si on Si(100) is found to be directional, occurring only along channels described by the intersection of the (022̄) planes with the (110) plane. Transverse diffusion in directions described by the intersection of the (022) planes with the (100) plane is a much higher‐energy process.
format	Article
author	Ibrahim Ali , Noorbatcha Lionel M. , Raff Donald L. , Thompson
author_facet	Ibrahim Ali , Noorbatcha Lionel M. , Raff Donald L. , Thompson
author_sort	Ibrahim Ali , Noorbatcha
title	Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
title_short	Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
title_full	Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
title_fullStr	Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
title_full_unstemmed	Classical trajectory study of adsorption and surface diffusion of Si on Si(100)
title_sort	classical trajectory study of adsorption and surface diffusion of si on si(100)
publisher	American Institute of Physics (AIP)
publishDate	1984
url	http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/ http://irep.iium.edu.my/35866/1/JCP1984.pdf
first_indexed	2023-09-18T20:51:22Z
last_indexed	2023-09-18T20:51:22Z
_version_	1777410016200884224

Classical trajectory study of adsorption and surface diffusion of Si on Si(100)

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