Computational notes on the effect of substitution on fullerene
Fakhry, Ahmed; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Ibrahim, Medhat;
Abstract
Molecular modeling was utilized to follow up physical changes in the fullerene through the calculation of both the total dipole moment and HOMO/LUMO band gap energy. A model molecule was built for C60 then substituted fullerene were built with the formula C59X where X is Li, Na, K, Be, Mg, Ca, Si, Ge, N, P, As, O, S and Se respectively. Density functional theory at B3LYP/6-31g(d,p) level was utilized for calculations. Results indicated that the HOMO/LUMO calculated band gap energy decreased as a result of substitution while the calculated total dipole moment increased although fullerene showed 0.000 Debye as total dipole moment.
Other data
| Title | Computational notes on the effect of substitution on fullerene | Authors | Fakhry, Ahmed; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Ibrahim, Medhat | Keywords | C60;Total dipole moment;HOMO/LUMO;DFT | Issue Date | 1-Aug-2017 | Journal | Journal of Computational and Theoretical Nanoscience | ISSN | 15461955 | DOI | 10.1166/jctn.2017.6795 | Scopus ID | 2-s2.0-85028071190 |
Recommend this item
Similar Items from Core Recommender Database
Items in Ain Shams Scholar are protected by copyright, with all rights reserved, unless otherwise indicated.