Surface-modified boroncarbon BC5 nanotube with amine group as a sensor device element: theoretical research

Abstract

The modification of boron-carbon nanotubes by functional groups is relevant in connection with the intensive development of the nano-industry, in particular, nano- and microelectronics. The thus modified nanotube can be used as an element of a sensor device for detecting micro amounts of various substances, for example metals included in salts and alkalis. The possibility of creating a highly effective sensor based on a single-layer boron-carbon ВС5 nanotube with a surface modified functional amine group (—NH2) is being discussed in this paper. Results of quantum-chemical studies showed that the functional amine group connecting to the boron-carbon nanotube (BCNT) type (6, 0) at a distance of 0.16 nm (when modified to both a surface carbon atom and a boron atom), and to BCNT type (6, 6) — at a distance of 0.16 nm when the group connecting to the carbon atom and 0.17 nm when connecting to the boron atom, which indicates the emergence of a chemical bond between the investigated BCNT and the amine group. The results of computer simulation of interaction between surface-modified ВС5 nanotube and alkali metal atoms (lithium, sodium, potassium) to be initialized are presented. The sensory interaction of the modified boron-carbon nanosystem with metal atoms is investigated, at which the selected atoms are identified at a certain distance. When reacting with alkali metal atoms in the BC5 + NH2 complex, it increases the number of carriers due to the transfer of electron density from metal atoms to modified BCNT. The results presented in this paper were obtained within the molecular cluster model by quantum-chemical calculations using the calculating DFT method with exchange-correlation functionality B3LYP (valence-split basis set 6-31G). It has been shown that the amine group modified boron-carbon ВС5 nanotube shows a sensory response to the above alkali metal atoms and can be used as an element of the sensor device.