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...

Full description

Saved in:
Bibliographic Details
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
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1794-9165
2256-4314
DOI:10.17230/ingciencia.10.19.7