A Density Functional Theory Study of gauanabenz anti hypertensive drug adsorption on Boron Nitride Nanotube

Boron nitride nanotubes (BNNT) were modelled in 1994 and experimentally witnessed in1995 [1]. They show excellentmechanical properties, high thermal conductivity [12–15]andoffer substantial resistance to oxidation. Currently the BNNTs are being studied as possiblematerials for sensing appli-cation due their fast response time and high sensitivity at roomtemperature. Recent studies on the adsorption of a variety of chemical species provideevidence that BNNTs are good chemical sensor. However, the sensing application of BNNTtowards atmospheric pollutants remains elusive [2]. Moreover, the armchair BNNT can easilyconverted in to zigzag BNNT. BNNTs are not always pure during the experimental synthesis,however incorporates defects such as vacancies, anti sites (an atom occupying the site ofanother one), pentagons, heptagons, do pants, and Stone–Wales (SW) defects , which islikely to impact the electronic properties of BNNTs . Despite this, few reports indicate thatthe presence of the SW defect in BNNT enhances the absorption of gases. Thus the Stone–Wales (SW)defect is introduced in the BNNTs, in order to study its influence on theadsorption capacity of CFCs. Further in this study, we have considered (5,5) armchairBNNTs in pristine and with Stone–Wales defect forms. Literature shows that armchairnanotubes are capable of absorbing the gas molecules effectively [3]. Further, these tubeswere subjected to hydrogen passivation in order to keep off the dangling effects. In thispaper, consisting of armchair cores BNNT are optimized by the density functional theory(DFT) method. The structural stability is investigated by analyzing the parametric variation inthe tube radius, energy, and deformation electron density.