Journal of Nanomaterials & Molecular NanotechnologyISSN: 2324-8777

Reach Us +18507546199

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: [email protected]
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.

Keywords: Molecular electrostatic potential; Gaussian models; Fullerene; Density function theory

Track Your Manuscript

Share This Page

Associations