Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study

Chemisorption of group-III metal adatoms on Si(111) and Ge(111) has been studied through the ab initio Hartree-Fock method including nonempirical pseudopotentials and using cluster models to simulate the surface. Three different high-symmetry sites (atop, eclipsed, and open) have been considered by...

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Detalles Bibliográficos
Autores: Ricart, Josep M., Rubio Martínez, Jaime, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:1990
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/9771
Acceso en línea:https://hdl.handle.net/2445/9771
Access Level:acceso abierto
Palabra clave:Química de superfícies
Absorció
Sòlids
Semiconductors
Teoria de l'aproximació
Surface chemistry
Approximation theory
Absorption
Solids
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spelling Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio studyRicart, Josep M.Rubio Martínez, JaimeIllas i Riera, FrancescQuímica de superfíciesAbsorcióSòlidsSemiconductorsTeoria de l'aproximacióSurface chemistrySemiconductorsApproximation theoryAbsorptionSolidsChemisorption of group-III metal adatoms on Si(111) and Ge(111) has been studied through the ab initio Hartree-Fock method including nonempirical pseudopotentials and using cluster models to simulate the surface. Three different high-symmetry sites (atop, eclipsed, and open) have been considered by using X4H9, X4H7, and X6H9 (X=Si,Ge) cluster models. In a first step, ideal surface geometries have been used. Metal-induced reconstruction upon chemisorption has also been taken into account. Equilibrium distances, binding energies, and vibrational frequencies have been obtained and compared with available experimental data. From binding-energy considerations, the atop and eclipsed sites seem to be the most favorable ones and thus a coadsorption picture may be suggested. Group-III metals exhibit a similar behavior and the same is true for Si(111) and Ge(111) surfaces when chemisorption is considered.The American Physical Society200920091990info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion9 p.application/pdfhttps://hdl.handle.net/2445/9771Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.42.5212Physical Review B, 1990, vol. 42, núm. 8, p. 5212-5220.http://dx.doi.org/10.1103/PhysRevB.42.5212(c) The American Physical Society, 1990info:eu-repo/semantics/openAccessoai:recercat.cat:2445/97712026-05-29T05:05:01Z
dc.title.none.fl_str_mv Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
title Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
spellingShingle Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
Ricart, Josep M.
Química de superfícies
Absorció
Sòlids
Semiconductors
Teoria de l'aproximació
Surface chemistry
Semiconductors
Approximation theory
Absorption
Solids
title_short Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
title_full Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
title_fullStr Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
title_full_unstemmed Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
title_sort Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
dc.creator.none.fl_str_mv Ricart, Josep M.
Rubio Martínez, Jaime
Illas i Riera, Francesc
author Ricart, Josep M.
author_facet Ricart, Josep M.
Rubio Martínez, Jaime
Illas i Riera, Francesc
author_role author
author2 Rubio Martínez, Jaime
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Química de superfícies
Absorció
Sòlids
Semiconductors
Teoria de l'aproximació
Surface chemistry
Semiconductors
Approximation theory
Absorption
Solids
topic Química de superfícies
Absorció
Sòlids
Semiconductors
Teoria de l'aproximació
Surface chemistry
Semiconductors
Approximation theory
Absorption
Solids
description Chemisorption of group-III metal adatoms on Si(111) and Ge(111) has been studied through the ab initio Hartree-Fock method including nonempirical pseudopotentials and using cluster models to simulate the surface. Three different high-symmetry sites (atop, eclipsed, and open) have been considered by using X4H9, X4H7, and X6H9 (X=Si,Ge) cluster models. In a first step, ideal surface geometries have been used. Metal-induced reconstruction upon chemisorption has also been taken into account. Equilibrium distances, binding energies, and vibrational frequencies have been obtained and compared with available experimental data. From binding-energy considerations, the atop and eclipsed sites seem to be the most favorable ones and thus a coadsorption picture may be suggested. Group-III metals exhibit a similar behavior and the same is true for Si(111) and Ge(111) surfaces when chemisorption is considered.
publishDate 1990
dc.date.none.fl_str_mv 1990
2009
2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/9771
url https://hdl.handle.net/2445/9771
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.42.5212
Physical Review B, 1990, vol. 42, núm. 8, p. 5212-5220.
http://dx.doi.org/10.1103/PhysRevB.42.5212
dc.rights.none.fl_str_mv (c) The American Physical Society, 1990
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 1990
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 9 p.
application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812429

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