Staff Members - Benha University
Adsorption of He and Ne on regular, irregular and defected surfaces of LiH crystal: ab initio study
Solid State Communications 111 (1999) 735–740 • 2016
Publication Information
Authors
A.S. Shalabia,*, M.M. Assema, S. Abdel-Aala, M.A. Kamelb, M.M. Abd El-Rahmanc
Keywords
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Journal
Solid State Communications 111 (1999) 735–740
Publisher
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Volume
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Issue
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Pages
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publication.type
International
Paper Link
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Supplementary Materials
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Abstract
An attempt has been made to simulate LiH crystal surface and to examine the binding energies and configurations of He and
Ne on regular (flat), irregular (kinks and steps) and defected (cation vacancies, F1, F and F2) surfaces using the Hartree–Fock
SCF and second order Møller–Plesset perturbation methods of ab initio theory. The adatom–surface interactions were modified
dramatically in the presence of irregular and defected surfaces and the most stable adsorption was associated with the cation
vacancies, anion vacancies as well as the cation three-coordinated kinks above which the adatoms were tilted 458 away from the
surface normal. Repulsive interactions and steric constraints are shown to play the dominant role. q1999 Elsevier Science Ltd.
All rights reserved.
Ne on regular (flat), irregular (kinks and steps) and defected (cation vacancies, F1, F and F2) surfaces using the Hartree–Fock
SCF and second order Møller–Plesset perturbation methods of ab initio theory. The adatom–surface interactions were modified
dramatically in the presence of irregular and defected surfaces and the most stable adsorption was associated with the cation
vacancies, anion vacancies as well as the cation three-coordinated kinks above which the adatoms were tilted 458 away from the
surface normal. Repulsive interactions and steric constraints are shown to play the dominant role. q1999 Elsevier Science Ltd.
All rights reserved.