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
| Summary: | 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 |
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