Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)

In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated. The results shows diamond sp3 bonds formation between carbon atoms and low reactivi

Autores:
Gonzalez Carmona, Juan Manuel
Ortega Portilla, Carolina
Barbosa, Christian
Ruden Muñoz, Alexander
Sequeda Osorio, Federico
Tipo de recurso:
Fecha de publicación:
2014
Institución:
Universidad EAFIT
Repositorio:
Repositorio EAFIT
Idioma:
spa
OAI Identifier:
oai:repository.eafit.edu.co:10784/14388
Acceso en línea:
http://hdl.handle.net/10784/14388
Palabra clave:
Dft
Computational Simulation
Allotropic Structures
Molecular Orbital
Electrostatic Potential
Dft
Simulación Computacional
Estructuras Alotrópicas
Orbital Molecular
Potencial Electrostático
Rights
License
Acceso abierto
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spelling Medellín de: Lat: 06 15 00 N degrees minutes Lat: 6.2500 decimal degrees Long: 075 36 00 W degrees minutes Long: -75.6000 decimal degrees2014-01-312019-11-22T16:48:31Z2014-01-312019-11-22T16:48:31Z2256-43141794-9165http://hdl.handle.net/10784/1438810.17230/ingciencia.10.19.7In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated. The results shows diamond sp3 bonds formation between carbon atoms and low reactiviEn este artículo, utilizando la Teoría funcional de la densidad (DFT), se simularon las principales estructuras cristalinas alotrópicas de carbono (diamante, grafito, nanotubo y fullereno - C60). Los resultados muestran la formación de enlaces sp3 de diamapplication/pdfspaUniversidad EAFIThttp://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/1928http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/1928Copyright (c) 2014 Juan Manuel Gonzalez Carmona, Carolina Ortega Portilla, Christian Barbosa, Alexander Ruden Muñoz, Federico Sequeda OsorioAcceso abiertohttp://purl.org/coar/access_right/c_abf2instname:Universidad EAFITreponame:Repositorio Institucional Universidad EAFITIngeniería y Ciencia; Vol 10, No 19 (2014)Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)Estudio computacional de las estructuras alotrópicas del carbono utilizando Teoría de Funcionales de Densidad (DFT)articleinfo:eu-repo/semantics/articlepublishedVersioninfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1DftComputational SimulationAllotropic StructuresMolecular OrbitalElectrostatic PotentialDftSimulación ComputacionalEstructuras AlotrópicasOrbital MolecularPotencial ElectrostáticoGonzalez Carmona, Juan ManuelOrtega Portilla, CarolinaBarbosa, ChristianRuden Muñoz, AlexanderSequeda Osorio, FedericoUniversidad del ValleIngeniería y Ciencia1019145162ing.cienc.THUMBNAILminaitura-ig_Mesa de trabajo 1.jpgminaitura-ig_Mesa de trabajo 1.jpgimage/jpeg265796https://repository.eafit.edu.co/bitstreams/eaf1a52d-f2fb-45d2-bfcc-542411a363eb/downloadda9b21a5c7e00c7f1127cef8e97035e0MD51ORIGINAL7.pdf7.pdfTexto completo PDFapplication/pdf959986https://repository.eafit.edu.co/bitstreams/9ed90e23-a225-480b-94e7-0977eb52a22f/downloadc6dff888234fd8fc2e47a638459fac06MD52articulo.htmlarticulo.htmlTexto completo HTMLtext/html374https://repository.eafit.edu.co/bitstreams/548a2ec9-70ff-4cd9-a4cd-0d6d318b728d/download3e52ad1df00909bae7d79f5b55833fbdMD5310784/14388oai:repository.eafit.edu.co:10784/143882020-03-01 23:39:35.634open.accesshttps://repository.eafit.edu.coRepositorio Institucional Universidad EAFITrepositorio@eafit.edu.co
dc.title.eng.fl_str_mv Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
dc.title.spa.fl_str_mv Estudio computacional de las estructuras alotrópicas del carbono utilizando Teoría de Funcionales de Densidad (DFT)
title Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
spellingShingle Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
Dft
Computational Simulation
Allotropic Structures
Molecular Orbital
Electrostatic Potential
Dft
Simulación Computacional
Estructuras Alotrópicas
Orbital Molecular
Potencial Electrostático
title_short Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
title_full Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
title_fullStr Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
title_full_unstemmed Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
title_sort Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
dc.creator.fl_str_mv Gonzalez Carmona, Juan Manuel
Ortega Portilla, Carolina
Barbosa, Christian
Ruden Muñoz, Alexander
Sequeda Osorio, Federico
dc.contributor.author.spa.fl_str_mv Gonzalez Carmona, Juan Manuel
Ortega Portilla, Carolina
Barbosa, Christian
Ruden Muñoz, Alexander
Sequeda Osorio, Federico
dc.contributor.affiliation.spa.fl_str_mv Universidad del Valle
dc.subject.keyword.eng.fl_str_mv Dft
Computational Simulation
Allotropic Structures
Molecular Orbital
Electrostatic Potential
topic Dft
Computational Simulation
Allotropic Structures
Molecular Orbital
Electrostatic Potential
Dft
Simulación Computacional
Estructuras Alotrópicas
Orbital Molecular
Potencial Electrostático
dc.subject.keyword.spa.fl_str_mv Dft
Simulación Computacional
Estructuras Alotrópicas
Orbital Molecular
Potencial Electrostático
description In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated. The results shows diamond sp3 bonds formation between carbon atoms and low reactivi
publishDate 2014
dc.date.issued.none.fl_str_mv 2014-01-31
dc.date.available.none.fl_str_mv 2019-11-22T16:48:31Z
dc.date.accessioned.none.fl_str_mv 2019-11-22T16:48:31Z
dc.date.none.fl_str_mv 2014-01-31
dc.type.eng.fl_str_mv article
info:eu-repo/semantics/article
publishedVersion
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http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.local.spa.fl_str_mv Artículo
status_str publishedVersion
dc.identifier.issn.none.fl_str_mv 2256-4314
1794-9165
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/10784/14388
dc.identifier.doi.none.fl_str_mv 10.17230/ingciencia.10.19.7
identifier_str_mv 2256-4314
1794-9165
10.17230/ingciencia.10.19.7
url http://hdl.handle.net/10784/14388
dc.language.iso.spa.fl_str_mv spa
language spa
dc.relation.isversionof.none.fl_str_mv http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/1928
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rights_invalid_str_mv Acceso abierto
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dc.format.none.fl_str_mv application/pdf
dc.coverage.spatial.eng.fl_str_mv Medellín de: Lat: 06 15 00 N degrees minutes Lat: 6.2500 decimal degrees Long: 075 36 00 W degrees minutes Long: -75.6000 decimal degrees
dc.publisher.spa.fl_str_mv Universidad EAFIT
dc.source.none.fl_str_mv instname:Universidad EAFIT
reponame:Repositorio Institucional Universidad EAFIT
dc.source.spa.fl_str_mv Ingeniería y Ciencia; Vol 10, No 19 (2014)
instname_str Universidad EAFIT
institution Universidad EAFIT
reponame_str Repositorio Institucional Universidad EAFIT
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