Investigation of the interaction of modified BC-nanotubes with carbon-containing molecules

This paper considers the possibility of boundary modification of borocarbon nanotubulenes with a percentage ratio of boron and carbon atoms 50:50 by functional groups such as carboxyl, amine and nitro groups and establishes the stability of the resulting nanocomplex. The paper also determines the sorption and sensory interaction of this nanocomplex “Boron-carbon nanotube-functional group” with respect to carbon-containing molecules, namely carbon dioxide and acetone molecules. All studies were carried out by computer modelling using the density functional theory method. The nanosystem “borocarbon nanotube-nitro group” demonstrated the most active sorption and sensing interaction with respect to both carbon dioxide molecule and acetone molecule, mainly due to weak van der Waals forces. Meanwhile, all other types of nanocomplexes also showed the presence of sorption and sensing activity towards selected carbon-containing molecules. The different value of the interaction energy as well as the variation of the forbidden gap width indicates the selectivity of these nanosystems. The presence of weak van der Waals interaction makes such sensors reusable, as the absence of chemical bonding preserves their structural integrity, which makes this material promising for use as flexible electrochemical and biological sensors, air quality sensors and sensing devices for the detection of micro quantities of various substances.