شماره ركورد كنفرانس :
3932
عنوان مقاله :
A density functional theory study of Al12N12 and Al12CN11 fullerenes with Chlorine as a toxic gas
پديدآورندگان :
Azimi Fatemeh f_azimi1364@yahoo.com Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran , Tazikeh-Lemeski Elham elham_tazike@yahoo.com Associate Professor, Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
كليدواژه :
Cl2 , Al12N12 , Carbon doping , Adsorption , Optical properties , DFT
عنوان كنفرانس :
اولين كنفرانس ملي ميكرو/نانو فناوري
چكيده فارسي :
Using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations, we studied the adsorption and dissociation of Cl2 molecule over Al12N12 and Al12CN11 fullerenes at the room temperature. we found that the gap energy of Al12N12 is significantly altered upon the adsorption of Cl2 compared with Al12CN11 fullerene. We hope that our present theoretical studies can provide helpful information for further theoretical and experimental studies in the removal of this toxic gas.
