TY  - JOUR
T1  - DFT Study of COCl<sub>2</sub> Adsorption on Pristine Fullerene and Doped Fullerene
AU - Abo Nasriya, Abbas Hassan 
JO  - Journal of Engineering and Applied Sciences
VL  - 13
IS  - 18
SP  - 7507
EP  - 7510
PY  - 2018
DA  - 2001/08/19
SN  - 1816-949x
DO  - jeasci.2018.7507.7510
UR  - https://makhillpublications.co/view-article.php?doi=jeasci.2018.7507.7510
KW  - Fullerene
KW  -gas adsorption
KW  -density functional theory
KW  -HOMO
KW  -LUMO
KW  -weak sensors
AB  - By using Density Functional Theory (DFT), study the electron properties of the fullerene molecules adsorbed with gas (COCl<sub>2</sub>). The gas with the molecule was placed with two sites at the first position (S1) vertically on one of the carbon atom for C60 molecule, vertically on one of the chlorine atom for (C59Cl and C58Cl<sub>2</sub>) molecules and vertically on one of the bromine atom for (C59Br and C58Br<sub>2</sub>) molecules. The second position (S2) is at the center of a ring of six carbon atoms of pristine fullerene (C60), center of a ring of six atom of (C59Cl and C58Cl<sub>2</sub>) molecules and center of a ring of six atom of (C59Br and C58Br<sub>2</sub>) molecules using the functional (B3LYP) and the basis set 6-31G (d, p). The results show that, the lowest adsorption energy obtained by gas adsorption with the molecule (C59Br) at the sites (S1) and the value of (-0.627 eV) and (C58Cl<sub>2</sub>) at the sites (S2) and the value of (-0.654 eV) through this result can be considered this case gas sensor to detect gas (COCl<sub>2</sub>). The rest of the cases is weak sensors and can be used as a sensor assistant.
ER  -