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 showsdiamond sp3 bonds formation be- tween carbon atomsand low reactivity, indicating low probability of lateral comp...

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發表在:Ingeniería y Ciencia
Main Authors: J. M. González, A. Ruden, C. Ortega, F. Sequeda, C. Barbosa
格式: Artigo
語言:Inglês
出版: Universidad EAFIT 2014
主題:
Ingeniería
molecular orbital
allotropic structures
electrostatic potential
computational simulation
Density Functional Theory (DFT)
在線閱讀:https://www.redalyc.org/articulo.oa?id=83529978008
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