We investigated the chloropicrin adsorption on the
BN nanocones using DFT calculations. We selected two kinds
of BN nanocones with 180 disclination angle entailing BN-N
(including N-N bonds) and BN-B (including N-N bonds). The
chloropicrin strongly interacts with B-B bonds of the BN-B
nanocone so that the adsorption energy is about − 135.3 kcal/
mol. By going away from the apex, the reactivity of B-B bonds
is decreased. The electronic properties of BN-B nanocone are
not affected, and also, its recovery is impossible because of a
cycloaddition process. Thus, it cannot be used in the chloro-
picrin sensors. In contrary, the BN-N nanocone adsorbs the
chloropicrin with adsorption energy about − 11.0 kcal/mol.
However, the reactivity of the BN-N is considerably lower
than the BN-B. By the adsorption of the chloropicrin, the
LUMO level of BN-N nanocone significantly stabilized so that
the HOMO-LUMO gap is decreased by about 84.1%.
Consequently, the BN-nanocone converts from a semiconduc-
tor to a semimetal with a higher electrical conductivity. The
change of electrical conductivity can create an electrical signal
which helps to detect the chloropicrin. We predicted a short
recovery time of 3.7 × 10
−5 s at 298 K for this sensor.