Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface

Autores
Cisternas, Eduardo; Dos Santos Mendez, Gonzalo Joaquín; Flores, Marcos; Vogel, Eugenio Emilio; Ramirez Pastor, Antonio Jose
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of rigid straight electrically polarized pentamers over a FCC(111) surface is studied. The model was inspired by the deposition of 2-thiophene molecules over the Au(111) surface, which was previously characterized by experimental techniques and simulated under the frame of the density functional theory. We now obtain and report the charge distribution of the molecule which allows to propose a deposition model followed by Monte Carlo simulations over an ad-hoc lattice gas model. We show that for a certain value of the chemical potential there exists anisotropic-nematic phase transition which can explain the formation of a self-assembled monolayer like the one observed in the transmission electron microscopy images. An order parameter is defined to characterize the transition which presents a step-like behavior at a critical chemical potential value. The possible nature of the nematic transition in conjunction with an ergodicity breakdown is discussed as future work by means of statistical physics techniques.
Fil: Cisternas, Eduardo. Universidad de La Frontera; Chile
Fil: Dos Santos Mendez, Gonzalo Joaquín. 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. Universidad de Mendoza. Facultad de Ingeniería; Argentina
Fil: Flores, Marcos. Universidad de Chile; Chile
Fil: Vogel, Eugenio Emilio. Universidad de La Frontera; Chile
Fil: Ramirez Pastor, Antonio Jose. 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
Materia
DENSITY FUNCTIONAL THEORY
MONTE CARLO SIMULATIONS
PHASE TRANSITIONS
SELF-ASSEMBLED MONOLAYERS
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:11336/124782
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surfaceCisternas, EduardoDos Santos Mendez, Gonzalo JoaquínFlores, MarcosVogel, Eugenio EmilioRamirez Pastor, Antonio JoseDENSITY FUNCTIONAL THEORYMONTE CARLO SIMULATIONSPHASE TRANSITIONSSELF-ASSEMBLED MONOLAYERShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of rigid straight electrically polarized pentamers over a FCC(111) surface is studied. The model was inspired by the deposition of 2-thiophene molecules over the Au(111) surface, which was previously characterized by experimental techniques and simulated under the frame of the density functional theory. We now obtain and report the charge distribution of the molecule which allows to propose a deposition model followed by Monte Carlo simulations over an ad-hoc lattice gas model. We show that for a certain value of the chemical potential there exists anisotropic-nematic phase transition which can explain the formation of a self-assembled monolayer like the one observed in the transmission electron microscopy images. An order parameter is defined to characterize the transition which presents a step-like behavior at a critical chemical potential value. The possible nature of the nematic transition in conjunction with an ergodicity breakdown is discussed as future work by means of statistical physics techniques.Fil: Cisternas, Eduardo. Universidad de La Frontera; ChileFil: Dos Santos Mendez, Gonzalo Joaquín. 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. Universidad de Mendoza. Facultad de Ingeniería; ArgentinaFil: Flores, Marcos. Universidad de Chile; ChileFil: Vogel, Eugenio Emilio. Universidad de La Frontera; ChileFil: Ramirez Pastor, Antonio Jose. 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"; ArgentinaIOP Publishing2020-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/124782Cisternas, Eduardo; Dos Santos Mendez, Gonzalo Joaquín; Flores, Marcos; Vogel, Eugenio Emilio; Ramirez Pastor, Antonio Jose; Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface; IOP Publishing; Nano Express; 1; 1; 4-2020; 10025-100362632-959XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/2632-959X/ab8961info:eu-repo/semantics/altIdentifier/doi/10.1088/2632-959X/ab8961info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:44:12Zoai:ri.conicet.gov.ar:11336/124782instacron: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 11:44:12.408CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
title Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
spellingShingle Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
Cisternas, Eduardo
DENSITY FUNCTIONAL THEORY
MONTE CARLO SIMULATIONS
PHASE TRANSITIONS
SELF-ASSEMBLED MONOLAYERS
title_short Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
title_full Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
title_fullStr Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
title_full_unstemmed Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
title_sort Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface
dc.creator.none.fl_str_mv Cisternas, Eduardo
Dos Santos Mendez, Gonzalo Joaquín
Flores, Marcos
Vogel, Eugenio Emilio
Ramirez Pastor, Antonio Jose
author Cisternas, Eduardo
author_facet Cisternas, Eduardo
Dos Santos Mendez, Gonzalo Joaquín
Flores, Marcos
Vogel, Eugenio Emilio
Ramirez Pastor, Antonio Jose
author_role author
author2 Dos Santos Mendez, Gonzalo Joaquín
Flores, Marcos
Vogel, Eugenio Emilio
Ramirez Pastor, Antonio Jose
author2_role author
author
author
author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
MONTE CARLO SIMULATIONS
PHASE TRANSITIONS
SELF-ASSEMBLED MONOLAYERS
topic DENSITY FUNCTIONAL THEORY
MONTE CARLO SIMULATIONS
PHASE TRANSITIONS
SELF-ASSEMBLED MONOLAYERS
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 adsorption of rigid straight electrically polarized pentamers over a FCC(111) surface is studied. The model was inspired by the deposition of 2-thiophene molecules over the Au(111) surface, which was previously characterized by experimental techniques and simulated under the frame of the density functional theory. We now obtain and report the charge distribution of the molecule which allows to propose a deposition model followed by Monte Carlo simulations over an ad-hoc lattice gas model. We show that for a certain value of the chemical potential there exists anisotropic-nematic phase transition which can explain the formation of a self-assembled monolayer like the one observed in the transmission electron microscopy images. An order parameter is defined to characterize the transition which presents a step-like behavior at a critical chemical potential value. The possible nature of the nematic transition in conjunction with an ergodicity breakdown is discussed as future work by means of statistical physics techniques.
Fil: Cisternas, Eduardo. Universidad de La Frontera; Chile
Fil: Dos Santos Mendez, Gonzalo Joaquín. 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. Universidad de Mendoza. Facultad de Ingeniería; Argentina
Fil: Flores, Marcos. Universidad de Chile; Chile
Fil: Vogel, Eugenio Emilio. Universidad de La Frontera; Chile
Fil: Ramirez Pastor, Antonio Jose. 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
description The adsorption of rigid straight electrically polarized pentamers over a FCC(111) surface is studied. The model was inspired by the deposition of 2-thiophene molecules over the Au(111) surface, which was previously characterized by experimental techniques and simulated under the frame of the density functional theory. We now obtain and report the charge distribution of the molecule which allows to propose a deposition model followed by Monte Carlo simulations over an ad-hoc lattice gas model. We show that for a certain value of the chemical potential there exists anisotropic-nematic phase transition which can explain the formation of a self-assembled monolayer like the one observed in the transmission electron microscopy images. An order parameter is defined to characterize the transition which presents a step-like behavior at a critical chemical potential value. The possible nature of the nematic transition in conjunction with an ergodicity breakdown is discussed as future work by means of statistical physics techniques.
publishDate 2020
dc.date.none.fl_str_mv 2020-04
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/11336/124782
Cisternas, Eduardo; Dos Santos Mendez, Gonzalo Joaquín; Flores, Marcos; Vogel, Eugenio Emilio; Ramirez Pastor, Antonio Jose; Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface; IOP Publishing; Nano Express; 1; 1; 4-2020; 10025-10036
2632-959X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124782
identifier_str_mv Cisternas, Eduardo; Dos Santos Mendez, Gonzalo Joaquín; Flores, Marcos; Vogel, Eugenio Emilio; Ramirez Pastor, Antonio Jose; Self-assembled monolayer formation of pentamers-like molecules onto FCC(111) surfaces: The case of curcuminoids onto Au(111) surface; IOP Publishing; Nano Express; 1; 1; 4-2020; 10025-10036
2632-959X
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://iopscience.iop.org/article/10.1088/2632-959X/ab8961
info:eu-repo/semantics/altIdentifier/doi/10.1088/2632-959X/ab8961
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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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