Surface Functionalization of Boron-Carbon BС5 Nanotubes by a Nitro Group As a Sensor Device Element: Theoretical Research

Abstract

The problem of modification of boron-carbon nanotubes (BCNT) by functional groups is relevant in connection with the intensive development of the nano industry, in particular, nano- and microelectronics. For example, a modified nanotube can be used as an element of a sensor device for detecting microenvironments of various substances, in particular metals included in salts and alkalis. The paper discusses the possibility of creating a high-performance sensor using single-layer boron-carbon nanotubes as a sensitive element, the surface of which is modified with a functional nitro group -NO2. Quantum-chemical studies of the process of attaching a nitro group to the outer surface of a single-layer boron-carbon nanotube (BCNT) of type (6, 6) were carried out, which proved the possibility of modifying the BCNT and the formation of a bond between the group -NO2 and the carbon atom of the surface of the nanotube. The results of computer simulation of interaction of surface-modified boron-carbon nanotube with alkali metal atoms (lithium, sodium, potassium) are presented. The sensory interaction of the modified boron-carbon nanosystem with the selected metal atoms was investigated, which proved the possibility of identifying these atoms using a nanotubular system that can act as an element of the sensor device. When reacting with alkali metal atoms in the “BСNT+NO 2” complex, the number of basic carriers increases, due to the transfer of electron density from metal atoms to modified BСNT. The results presented in this paper were obtained using the molecular cluster model and the calculated DFT method with exchange-correlation functionality B3LYP (valence-split basis set 6-31G).