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Hindi Research Article, J Nanomater Mol Nanotechnol Vol: 4 Issue: 2
Molecular Electrostatic Potential Analysis of Nano-Scale Fullerene (C60) Crystals and Some Specific Derivatives: DFT Approach
| Abdel-Baset H Mekky1*, Hanan G Elhaes2, Mohamed M El-Okr3 and Medhat A Ibrahim4 | |
| 1Buraydah Colleges, Al-Qassim, Buraydah King Abdulazziz Road Efast Qassim University, P.O.Box 31717, King of Saudi Arabia | |
| 2Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, 11757 Cairo, Egypt | |
| 3Physics Department, Faculty Science, El Azhar University, 11884 Cairo, Egypt | |
| 4Spectroscopy Department, National Research Centre, 12311, Dokki, Cairo,Egypt | |
| Corresponding author : Abdel-Baset H Mekky Buraydah Colleges, Al-Qassim, Buraydah King Abdulazziz Road East Qassim University, P.O.Box 31717, King of Saudi Arabia E-mail: hofny_a@yahoo.com |
|
| Received: October 15, 2014 Accepted: March 10, 2015 Published: March 14, 2015 | |
| Citation: Mekky AH, Elhaes HG, El-Okr MM, Ibrahim MA (2015) Molecular Electrostatic Potential Analysis of Nano-Scale Fullerene (C60) Crystals and Some Specific Derivatives: DFT Approach. J Nanomater Mol Nanotechnol 4:2. doi:10.4172/2324-8777.1000159 |
Abstract
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.
