Structural and electronic properties of C60 X6 (X = F, Cl, Br and I). A theoretical study
Ibrahim, Medhat; Hameed, Ali Jameel; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Jalbout, Abraham F.;
Abstract
Quantum mechanical calculations have been performed to study the substitution effects of halogen atoms (F, CI, Br and I) on the structural and electronic properties of fullerenes (C60). The structure and vibrational spectra were evaluated for C60, and subsequently for C60-6F, C60-6CI, C60-6Br and C60-6I. Furthermore, the net atomic charge distribution, the total dipole moment, final heat of formation, energies and electrostatic potential surface have been computed with the PM3 semi-empirical method. Copyright © 2008 American Scientific Publishers All rights reserved.
Other data
| Title | Structural and electronic properties of C<inf>60</inf>X<inf>6</inf> (X = F, Cl, Br and I). A theoretical study | Authors | Ibrahim, Medhat; Hameed, Ali Jameel; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Jalbout, Abraham F. | Keywords | Charges;Substitution;Stability;Quantum mechanical calculation;Fullerenes | Issue Date | 1-Nov-2008 | Publisher | AMER SCIENTIFIC PUBLISHERS | Journal | Journal of Computational and Theoretical Nanoscience | ISSN | 15461955 | DOI | 10.1166/jctn.2008.1127 | Scopus ID | 2-s2.0-57649231751 | Web of science ID | WOS:000261211500028 |
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