Журнал наноматериалов и молекулярных нанотехнологий

Molecular Electrostatic Potential Analysis of Nano-Scale Fullerene (C60) Crystals and Some Specific Derivatives: DFT Approach

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.