TY  - JOUR
T1  - Electronic Properties Calculation of CO and NO Adsorbed on
BN Nanolayer, using Density Function Theory DFT
AU - Hassan Abo Nasriya, Abbas 
JO  - Journal of Engineering and Applied Sciences
VL  - 13
IS  - 1
SP  - 89
EP  - 96
PY  - 2018
DA  - 2001/08/19
SN  - 1816-949x
DO  - jeasci.2018.89.96
UR  - https://makhillpublications.co/view-article.php?doi=jeasci.2018.89.96
KW  - Fullerene
KW  -gas adsorption
KW  -density functional theory
KW  -HOMO and LUMO
KW  -energy gap
KW  -physisorption
AB  - The properties of adsorption of monolayer hexagonal boron nitride were studied using Functional
Density Theory (DFT). Where, the process of adsorption of gas with BN-sheet in different locations and
studied the electronic characteristics such as the total energy, adsorption energy, the energy gap, density of
state, HOMO AND LUMO. The results show that all adsorption of CO and NO on BN-sheet is weak
physisorption indicating that BN-sheet could be a good CO or NO sensor to detect these gases at these sites,
except in site F2 where the adsorption of NO on BN-sheet is a strong chemisorption. We can distinguish which
of the adsorbate molecules is acting as acceptor or donor. This research show that the sensitivity of graphene
based chemical gas sensors could be drastically improved by introducing appropriate dopant or defect.
ER  -