TY  - JOUR
T1  - Determination of Ru and Ni-Doped Carbon Nanotube as Sensor Identifying CHCl3 Molecular
using DFT Method
AU - H. Kareem, Saja AU - H. Hanoon, Falah 
JO  - Research Journal of Applied Sciences
VL  - 14
IS  - 12
SP  - 448
EP  - 453
PY  - 2019
DA  - 2001/08/19
SN  - 1815-932x
DO  - rjasci.2019.448.453
UR  - https://makhillpublications.co/view-article.php?doi=rjasci.2019.448.453
KW  - Chloroform
KW  -electronic results
KW  -adsorption process
KW  -energy
KW  -dipole moments
AB  - First-principles computations have been
applied to scrutinize the adsorption behavior of
Chloroform CHCl<sub>3</sub> molecule on the external surface of
Ruthenium (Ru) and Nickel (Ni) -doped (8,0) zigzag
single-walled carbon nanotubes (SWCNTs) with 10 and
12A&#176;length. Binding energy corresponding to the most
stable configuration of CHCl<sub>3</sub> on the Ru-doped CNT at
the length 10 A&#176;is found to be &#150;9.080 eV which is high
typical sensitivity to CHCl<sub>3</sub> molecule. In this study, two
sensitive nanotube is configured of the CHCl3 molecule
by replacing one carbon atome of the SWCNT with Ru
and Ni atom. Our results indicate that the adsorption of
CHCl3 molecular on pristine carbon nanotube is weak
because there is no marked change in the energy gap but
Ru- and Ni-doping CNT can lowering the energy gap of
CHCl<sub>3</sub>/CNTs complexes. Our electronic results reveal that
there is a notable orbital hybridization among two species
in adsorption process being an evidence of strong
interaction. For the CHCl<sub>3</sub>/CNTs complexes, the energy
gaps, dipole moments, natural atomic orbital occupancies
and global indices are computed. Finally, we reported a
novel type of Chloroform sensor that can be used for
detecting the presence of CHCl<sub>3</sub> molecule.
ER  -