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paper20145
A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes
Fahimeh Hassani, Hossein Tavakol∗
Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran
Sensors and Actuators B 196 (2014) 624–630
Abstract
In the present work, geometries, stabilities and electronic properties of simple and iodine adsorbed
S-doped fullerenes (SFs) with parallel and perpendicular configurations were studied using density functional
theory (DFT) calculations. The adsorption process was a little endothermic and iodine molecule
could be adsorbed on the surface of SFs with Gibbs free energies of 6.33 to 26.70 kcal/mol. From the
AIM calculations, the acceptable and positive 2 values confirmed efficient and non-covalent interaction
between iodine and SFs. NBO analyses showed the powerful interaction between the doped sulfur
and iodine. The DOS plot of SFs was different from that of the undoped fullerene; the HOMO/LUMO
energy gap of SFs was between 0.061 and 0.071 eV while in the simple fullerene, it was 0.106 eV. Moreover,
the decrease in Eg was found for their complexes with iodine and the results were in the range of
0.004–0.053 eV. Therefore, the electrical conductivity of the SFs was increased upon the iodine adsorption
and the SFs could be used in sensor devices for iodine detection.