Fahimeh Hassani, Hossein Tavakol

2014/6/30

Sensors and Actuators B: Chemical

196

624-630

Elsevier

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 ρ and 
positive▾ 2 ρ values confirmed efficient and non-covalent interaction between iodine and ...