Fullerene as sensor for halides: Modeling approach

Abstract

Molecular modeling was used to study the physical properties of C 60-6X (where X = F, Cl, Br and I). Results indicate that fullerene is a sensitive surface for halogens. The molecular point group is changed to C1 point group corresponding to C60-6F, C60-6Cl, and C 60-6Br and then to Cs for C60-6I. This change in molecular point group reflects a possible change in the symmetry. Total dipole moment, ionization potential, molecular weight and molecular dimensions have been computed with the PM5 semiempirical method. Results indicate that total dipole moment, molecular weight and molecular dimensions increase by the existence of halogen atoms while the ionization potential decreases. Final heat of formation is increased with temperature; also it increases on going from C60-6F to C60-6I. This reflects the thermal stability of the studied C 60-6X compared with C60. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and the differences between them (band gab energy) are computed for the studied structure by using PM5 and at Hartree-Fock (HF/3-21g.) methods for the studied structures. Results showed an increase in band gab energy but it is a little bit higher in the case of Hartree-Fock. © 2013 American Scientific Publishers. All rights reserved.