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

In this paper using Density Functional Theory (DFT), the principal carbonallo tropic crystalline structures (Diamond, graphite, nanotube y fullerene-C60) were simulated. The results shows diamond sp3 bonds formation between carbon atomsand low reactivity, indicating low probability of lateral compou...

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Published in:	Ingeniería y ciencia (Medellín, Colombia) Colombia), 2014-01, Vol.10 (19), p.145-162
Main Authors:	Gonzalez Carmona, Juan Manuel, Ruden Muñoz, Alexander, Barbosa, Christian, Ortega Portilla, Carolina, Sequeda Osorio, Federico
Format:	Article
Language:	English
Subjects:	allotropic structures Computational Simulation Density Functional Theory (DFT) DFT Electrostatic Potential ENGINEERING, MULTIDISCIPLINARY estructuras alotrópicas Molecular Orbital orbital molecular potencial electroestático simulación computaciona
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container_title	Ingeniería y ciencia (Medellín, Colombia)
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creator	Gonzalez Carmona, Juan Manuel Ruden Muñoz, Alexander Barbosa, Christian Ortega Portilla, Carolina Sequeda Osorio, Federico
description	In this paper using Density Functional Theory (DFT), the principal carbonallo tropic crystalline structures (Diamond, graphite, nanotube y fullerene-C60) were simulated. The results shows diamond sp3 bonds formation between carbon atomsand low reactivity, indicating low probability of lateral compound formation and high mechanical properties. Interplanar weakness was evidentin graphite structure, which is related to solid lubrication process. Carbon-Carbon metallic bonds and polarizations at the edges of the structure were observed in Armchair Carbon Nanotube, stabilizing the system which allows the nanotube continuous growth. In fullerene C60structureaFaraday nano-gauge behavior was confirmed, together withlowprobability of interatomic polarization, indicating high structural stability. Besides Total Energy (TE) and Nuclear Repulsion Energy (NRE) values were used to perform energetic comparisons between different structures, allowing the study of electronic stability and their relationship to mechanical properties.
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The results shows diamond sp3 bonds formation between carbon atomsand low reactivity, indicating low probability of lateral compound formation and high mechanical properties. Interplanar weakness was evidentin graphite structure, which is related to solid lubrication process. Carbon-Carbon metallic bonds and polarizations at the edges of the structure were observed in Armchair Carbon Nanotube, stabilizing the system which allows the nanotube continuous growth. In fullerene C60structureaFaraday nano-gauge behavior was confirmed, together withlowprobability of interatomic polarization, indicating high structural stability. Besides Total Energy (TE) and Nuclear Repulsion Energy (NRE) values were used to perform energetic comparisons between different structures, allowing the study of electronic stability and their relationship to mechanical properties.</description><identifier>ISSN: 1794-9165</identifier><identifier>EISSN: 2256-4314</identifier><identifier>DOI: 10.17230/ingciencia.10.19.7</identifier><language>eng</language><publisher>Medellín: UNIVERSIDAD EAFIT</publisher><subject>allotropic structures ; Computational Simulation ; Density Functional Theory (DFT) ; DFT ; Electrostatic Potential ; ENGINEERING, MULTIDISCIPLINARY ; estructuras alotrópicas ; Molecular Orbital ; orbital molecular ; potencial electroestático ; simulación computaciona</subject><ispartof>Ingeniería y ciencia (Medellín, Colombia), 2014-01, Vol.10 (19), p.145-162</ispartof><rights>Copyright UNIVERSIDAD EAFIT Jan-Jun 2014</rights><rights>This work is licensed under a Creative Commons Attribution 4.0 International License.</rights><rights>LICENCIA DE USO: Los documentos a texto completo incluidos en Dialnet son de acceso libre y propiedad de sus autores y/o editores. Por tanto, cualquier acto de reproducción, distribución, comunicación pública y/o transformación total o parcial requiere el consentimiento expreso y escrito de aquéllos. Cualquier enlace al texto completo de estos documentos deberá hacerse a través de la URL oficial de éstos en Dialnet. Más información: https://dialnet.unirioja.es/info/derechosOAI \| INTELLECTUAL PROPERTY RIGHTS STATEMENT: Full text documents hosted by Dialnet are protected by copyright and/or related rights. This digital object is accessible without charge, but its use is subject to the licensing conditions set by its authors or editors. Unless expressly stated otherwise in the licensing conditions, you are free to linking, browsing, printing and making a copy for your own personal purposes. All other acts of reproduction and communication to the public are subject to the licensing conditions expressed by editors and authors and require consent from them. 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subjects	allotropic structures Computational Simulation Density Functional Theory (DFT) DFT Electrostatic Potential ENGINEERING, MULTIDISCIPLINARY estructuras alotrópicas Molecular Orbital orbital molecular potencial electroestático simulación computaciona
title	Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
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