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paper42

Authors
Fahimeh Hassani, Hossein Tavakol
Publication date
2014/6/30
Journal
Sensors and Actuators B: Chemical
Volume
196
Pages
624-630
Publisher
Elsevier
Description
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 ...

 

تحت نظارت وف بومی

paper42 | Professor Hossein Tavakol

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تحت نظارت وف بومی