Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups

Autores
Rodríguez Sotelo, Sindy Julieth; Makinistian, Leonardo; Eduardo Albanesi
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The effects of histidine and its imidazole ring adsorption on the electronic transport properties of graphene were investigated by first-principles calculations within a combination of density functional theory and non-equilibrium Greens functions. Firstly, we report adsorption energies, adsorption distances, and equilibrium geometrical configurations with no bias voltage applied. Secondly, we model a device for the transport properties study: a central scattering region consisting of a finite graphene sheet with the adsorbed molecule sandwiched between semi-infinite source (left) and drain (right) graphene electrode regions. The electronic density, electrical current, and electronic transmission were calculated as a function of an applied bias voltage. Studying the adsorption of the two systems, i.e., the histidine and its imidazole ring, allowed us to evaluate the importance of including the carboxyl (-COOH) and amine (-NH2 ) groups. We found that the histidine and the imidazole ring affects differently the electronic transport through the graphene sheet, posing the possibility of graphene-based sensors with an interesting sensibility and specificity.
Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Eduardo Albanesi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
Materia
Adsorption Amino Acid
Graphene
Negf
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:11336/30128
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groupsRodríguez Sotelo, Sindy JuliethMakinistian, LeonardoEduardo AlbanesiAdsorption Amino AcidGrapheneNegfhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The effects of histidine and its imidazole ring adsorption on the electronic transport properties of graphene were investigated by first-principles calculations within a combination of density functional theory and non-equilibrium Greens functions. Firstly, we report adsorption energies, adsorption distances, and equilibrium geometrical configurations with no bias voltage applied. Secondly, we model a device for the transport properties study: a central scattering region consisting of a finite graphene sheet with the adsorbed molecule sandwiched between semi-infinite source (left) and drain (right) graphene electrode regions. The electronic density, electrical current, and electronic transmission were calculated as a function of an applied bias voltage. Studying the adsorption of the two systems, i.e., the histidine and its imidazole ring, allowed us to evaluate the importance of including the carboxyl (-COOH) and amine (-NH2 ) groups. We found that the histidine and the imidazole ring affects differently the electronic transport through the graphene sheet, posing the possibility of graphene-based sensors with an interesting sensibility and specificity.Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; ArgentinaFil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Eduardo Albanesi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; ArgentinaSpringer2017-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/30128Rodríguez Sotelo, Sindy Julieth; Makinistian, Leonardo; Eduardo Albanesi; Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups; Springer; Journal of Computational Electronics; 16; 1; 3-2017; 127-1321569-8025CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s10825-016-0943-xinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10825-016-0943-xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:33:48Zoai:ri.conicet.gov.ar:11336/30128instacron: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:34982025-11-05 09:33:48.332CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
title Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
spellingShingle Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
Rodríguez Sotelo, Sindy Julieth
Adsorption Amino Acid
Graphene
Negf
title_short Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
title_full Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
title_fullStr Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
title_full_unstemmed Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
title_sort Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups
dc.creator.none.fl_str_mv Rodríguez Sotelo, Sindy Julieth
Makinistian, Leonardo
Eduardo Albanesi
author Rodríguez Sotelo, Sindy Julieth
author_facet Rodríguez Sotelo, Sindy Julieth
Makinistian, Leonardo
Eduardo Albanesi
author_role author
author2 Makinistian, Leonardo
Eduardo Albanesi
author2_role author
author
dc.subject.none.fl_str_mv Adsorption Amino Acid
Graphene
Negf
topic Adsorption Amino Acid
Graphene
Negf
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 effects of histidine and its imidazole ring adsorption on the electronic transport properties of graphene were investigated by first-principles calculations within a combination of density functional theory and non-equilibrium Greens functions. Firstly, we report adsorption energies, adsorption distances, and equilibrium geometrical configurations with no bias voltage applied. Secondly, we model a device for the transport properties study: a central scattering region consisting of a finite graphene sheet with the adsorbed molecule sandwiched between semi-infinite source (left) and drain (right) graphene electrode regions. The electronic density, electrical current, and electronic transmission were calculated as a function of an applied bias voltage. Studying the adsorption of the two systems, i.e., the histidine and its imidazole ring, allowed us to evaluate the importance of including the carboxyl (-COOH) and amine (-NH2 ) groups. We found that the histidine and the imidazole ring affects differently the electronic transport through the graphene sheet, posing the possibility of graphene-based sensors with an interesting sensibility and specificity.
Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Eduardo Albanesi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
description The effects of histidine and its imidazole ring adsorption on the electronic transport properties of graphene were investigated by first-principles calculations within a combination of density functional theory and non-equilibrium Greens functions. Firstly, we report adsorption energies, adsorption distances, and equilibrium geometrical configurations with no bias voltage applied. Secondly, we model a device for the transport properties study: a central scattering region consisting of a finite graphene sheet with the adsorbed molecule sandwiched between semi-infinite source (left) and drain (right) graphene electrode regions. The electronic density, electrical current, and electronic transmission were calculated as a function of an applied bias voltage. Studying the adsorption of the two systems, i.e., the histidine and its imidazole ring, allowed us to evaluate the importance of including the carboxyl (-COOH) and amine (-NH2 ) groups. We found that the histidine and the imidazole ring affects differently the electronic transport through the graphene sheet, posing the possibility of graphene-based sensors with an interesting sensibility and specificity.
publishDate 2017
dc.date.none.fl_str_mv 2017-03
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/11336/30128
Rodríguez Sotelo, Sindy Julieth; Makinistian, Leonardo; Eduardo Albanesi; Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups; Springer; Journal of Computational Electronics; 16; 1; 3-2017; 127-132
1569-8025
CONICET Digital
CONICET
url http://hdl.handle.net/11336/30128
identifier_str_mv Rodríguez Sotelo, Sindy Julieth; Makinistian, Leonardo; Eduardo Albanesi; Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2 and -COOH groups; Springer; Journal of Computational Electronics; 16; 1; 3-2017; 127-132
1569-8025
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s10825-016-0943-x
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10825-016-0943-x
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 Springer
publisher.none.fl_str_mv Springer
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 13.087074

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