Abdel-Baset H Mekky, Hanan G Elhaes, Mohamed M El-Okr and Medhat A Ibrahim
Molecular Electrostatic Potential Analysis of Nano-Scale Fullerene (C60) Crystals and Some Specific Derivatives: DFT Approach
Nano-scale fullerene (C60) crystals and its derivatives have been proven to make contributions in many types of applications. The molecular electrostatic potential of C60 doped with elements of Group III and Group V were studied by technical DFT-B3LYP /3- 21G** molecular modelling. The molecular electrostatic potential map (MEP) for substituting Fullerene by Group III and Group V, was painted on the surface using a red to blue scale. Results dedicate the substituted Fullerene to many important applications depending on the type of metal.
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