Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
| Autor: | Alexander Ruden, Federico Sequeda, Juan Manuel Gonzalez, C. Barbosa, C. Ortega |
|---|---|
| Přispěvatelé: | Universidad del Valle |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Nanotube
Computational Simulation chemistry.chemical_element engineering.material Dft DFT lcsh:Technology Allotropic Structures Condensed Matter::Materials Science Molecular Orbital Potencial Electrostático Computational chemistry Physics::Atomic and Molecular Clusters Molecular orbital Reactivity (chemistry) Graphite lcsh:Science lcsh:Science (General) Simulación Computacional lcsh:T Orbital Molecular Diamond Electrostatic Potential chemistry Estructuras Alotrópicas Chemical physics engineering Density functional theory lcsh:Q allotropic structures Carbon Metallic bonding lcsh:Q1-390 |
| Zdroj: | Ingeniería y Ciencia, Vol 10, Iss 19 (2014) Ingeniería y Ciencia; Vol 10, No 19 (2014) Repositorio EAFIT Universidad EAFIT instacron:Universidad EAFIT |
| ISSN: | 2256-4314 1794-9165 |
| Popis: | 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 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 C60 structurea Faraday nano-gauge behavior was confirmed, together withlow probability 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. PACS: 31.15.E |
| Databáze: | OpenAIRE |
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