Study of bi-dimensional materials using a semi-empirical potential including a torsional term

Autores
Halac, Emilia Beatriz; Reinoso, Maria Elba; Burgos, E.
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The static and dynamical properties of graphene, silicene and their fully hydrogenated compounds were studied using a semi-empirical potential of the form proposed by Tersoff with the addition of a torsion-like term. The importance of the torsion term for bi-dimensional silicon compounds is analyzed. Calculated structures are in reasonable agreement with experiments or first principle calculations predicting a flat structure for graphene and a buckled one for silicene, silicane and graphane.
Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
Fil: Reinoso, Maria Elba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
Fil: Burgos, E.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Materia
Graphene
Silicene
Tersoff Potential
Vibrational Properties
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/41221
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Study of bi-dimensional materials using a semi-empirical potential including a torsional termHalac, Emilia BeatrizReinoso, Maria ElbaBurgos, E.GrapheneSiliceneTersoff PotentialVibrational Propertieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The static and dynamical properties of graphene, silicene and their fully hydrogenated compounds were studied using a semi-empirical potential of the form proposed by Tersoff with the addition of a torsion-like term. The importance of the torsion term for bi-dimensional silicon compounds is analyzed. Calculated structures are in reasonable agreement with experiments or first principle calculations predicting a flat structure for graphene and a buckled one for silicene, silicane and graphane.Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; ArgentinaFil: Reinoso, Maria Elba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; ArgentinaFil: Burgos, E.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaElsevier Science2017-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/41221Halac, Emilia Beatriz; Reinoso, Maria Elba; Burgos, E.; Study of bi-dimensional materials using a semi-empirical potential including a torsional term; Elsevier Science; Chemical Physics Letters; 686; 10-2017; 97-1020009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261417308011info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2017.08.040info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:07:07Zoai:ri.conicet.gov.ar:11336/41221instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:07:07.306CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of bi-dimensional materials using a semi-empirical potential including a torsional term
title Study of bi-dimensional materials using a semi-empirical potential including a torsional term
spellingShingle Study of bi-dimensional materials using a semi-empirical potential including a torsional term
Halac, Emilia Beatriz
Graphene
Silicene
Tersoff Potential
Vibrational Properties
title_short Study of bi-dimensional materials using a semi-empirical potential including a torsional term
title_full Study of bi-dimensional materials using a semi-empirical potential including a torsional term
title_fullStr Study of bi-dimensional materials using a semi-empirical potential including a torsional term
title_full_unstemmed Study of bi-dimensional materials using a semi-empirical potential including a torsional term
title_sort Study of bi-dimensional materials using a semi-empirical potential including a torsional term
dc.creator.none.fl_str_mv Halac, Emilia Beatriz
Reinoso, Maria Elba
Burgos, E.
author Halac, Emilia Beatriz
author_facet Halac, Emilia Beatriz
Reinoso, Maria Elba
Burgos, E.
author_role author
author2 Reinoso, Maria Elba
Burgos, E.
author2_role author
author
dc.subject.none.fl_str_mv Graphene
Silicene
Tersoff Potential
Vibrational Properties
topic Graphene
Silicene
Tersoff Potential
Vibrational Properties
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The static and dynamical properties of graphene, silicene and their fully hydrogenated compounds were studied using a semi-empirical potential of the form proposed by Tersoff with the addition of a torsion-like term. The importance of the torsion term for bi-dimensional silicon compounds is analyzed. Calculated structures are in reasonable agreement with experiments or first principle calculations predicting a flat structure for graphene and a buckled one for silicene, silicane and graphane.
Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
Fil: Reinoso, Maria Elba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
Fil: Burgos, E.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
description The static and dynamical properties of graphene, silicene and their fully hydrogenated compounds were studied using a semi-empirical potential of the form proposed by Tersoff with the addition of a torsion-like term. The importance of the torsion term for bi-dimensional silicon compounds is analyzed. Calculated structures are in reasonable agreement with experiments or first principle calculations predicting a flat structure for graphene and a buckled one for silicene, silicane and graphane.
publishDate 2017
dc.date.none.fl_str_mv 2017-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/41221
Halac, Emilia Beatriz; Reinoso, Maria Elba; Burgos, E.; Study of bi-dimensional materials using a semi-empirical potential including a torsional term; Elsevier Science; Chemical Physics Letters; 686; 10-2017; 97-102
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/41221
identifier_str_mv Halac, Emilia Beatriz; Reinoso, Maria Elba; Burgos, E.; Study of bi-dimensional materials using a semi-empirical potential including a torsional term; Elsevier Science; Chemical Physics Letters; 686; 10-2017; 97-102
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261417308011
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2017.08.040
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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