Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

The viability of using a BN nanotube for detection of para-chloroaniline molecule was studied by means of density functional theory calculations. The results indicate that the molecule prefers to be adsorbed on the intrinsic BN nanotube from its N atom, releasing energy of 0.65 eV without significant effect on the electrical conductivity of the tube. Thus, para-chloroaniline cannot be detected using this intrinsic nanotube. To overcome this problem, a nitrogen atom of the tube wall was replaced by a Si atom. It was shown that the Si-doped tube not only can adsorb the molecule strongly, but also may detect its presence because of the drastic increase of the electrical conductivity of the tube. (C) 2015 Elsevier B.V. All rights reserved.