The Effects of Double-Antisite Defect on the Improvement of HCN Sensing by BN Nanotube: A DFT Study

Document Type : Original Article


Faculty of Chemistry and Basic science/ Urmia University/ Urmia/ Iran


Density functional theory evaluations at the M06/6-31G(d) level of theory were performed to scrutinize the electronic sensitivity and reactivity of pristine and defected boron nitride nanotubes (BNNTs) upon HCN adsorption. In order to gain insight into the binding characteristics of adsorbed HCN on the pristine and defective BNNT, some geometrical and electronic parameters were examined. According to our results, the interaction of HCN with the external surface of pristine BNNT leads to no considerable changes in its structure and conductivity. The pristine BNNT cannot noticeably adsorb the HCN with adsorption energy of -3.33 kcal/mol and because of the insignificant change in band gap value, it cannot introduce as a proper HCN sensor as well, whereas B-B antisite defect on the external surface of tube can mainly improve either the reactivity or the sensitivity to HCN. In contrast to B-B antisite, it is noteworthy that the N-N antisite not only adsorbs HCN weakly but also shows no significant sensitivity upon the HCN adsorption.