Surface-Modified Boron-Carbon BC5 Nanotube with Amine Group as a Sensor Device Element: Theoretical Research

Modification of boron-carbon nanotubes (BCNTs) by functional groups is an urgent task in relation to the intensive development of the nanoindustry, in particular, nano- and microelectronics. A nanotube modified in this way can be used as an element of a sensor device for detecting trace amounts of various substances, for example, metals that make up salts and alkalis. The paper discusses the possibility of creating a high-performance sensor based on a single-layer boron-carbon BC5 nanotube, surface-modified with a functional amine group (–NH2). The results of quantum chemical studies show that the functional amine group is attached to a BCNT of the (6, 0) type at a distance of 0.16 nm (when modified to both a surface carbon atom and a boron atom), and to BCNT of the type (6, 6), at a distance of 0.16 nm when a group is attached to a carbon atom and 0.17 nm when attached to an atom, which indicates the emergence of a chemical bond between the investigated BCNT and amine group. The results of the computer simulation of the interaction between a surface-modified BC5 nanotube and alkali metal atoms (lithium, sodium, potassium) to be initialized are presented. The sensory interaction of a modified boron-carbon nanosystem with metal atoms is studied, in which the the selected atoms are identified at a certain distance. During the interaction with alkali metal atoms in the BC5 + NH2 complex, the number of carriers increases due to the transfer of electron density from metal atoms to the modified BCNT. The results presented in this article are obtained in the molecular cluster model by quantum-chemical calculations using the DFT calculation method with the exchange-correlational functional B3LYP (split-valence basis set 6-31G). It is proved that the amine-modified boron-carbon BC5 of the nanotube exhibits a sensory response to these alkali metal atoms and can be used as an element of a sensing device.