چکیده
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Using density functional theory calculations, we investigated the adsorption of cyanogen chloride (ClCN) on the
pristine and Al-doped BN nanocones, nanocages, and nanosheets. The order of magnitude of gap for the pristine
BN structures is calculated to be as follows: cage > sheet > cone. The large interaction distances, small ad-
sorption energies, and small charge transfers indicate that the interaction between the ClCN and pristine BN
nanostructures is weak. The order of reactivity toward ClCN (R) is predicted to be as follows:
R cage > R cone > > R sheet . The ClCN cannot sensibly affect the highest and lowest occupied molecular orbitals
(HOMO, LUMO), and gap of these BN nanostructures. The Al doping significantly increases the strength of the
interaction because the Al atom is projected out of the wall of the BN nanostructures and becomes more ac-
cessible. Also, the energy of LUMO levels of the Al-doped BN nanostructures are more close to the energy of
HOMO level of ClCN (~−9.14 eV) compared to the LUMO of pristine BN structures. We found that after the
ClCN molecule adsorption, the electrical conductivity of all Al doped BN nanostructures increases considerably
which helps to detect this molecule. Our results suggest that Al-doped BN nanosheet is a better sensor compared
to the Al-doped BN nanocone and nanocage because of its higher sensitivity (28.8% decrease in gap by ClCN
adsorption) and shorter recovery time (0.02 s).
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