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

The modification of boron-carbon nanotubes by functional groups is relevant in connection with the intensive development nano-industry, particular, nano- and microelectronics. thus modified nanotube can be used as an element a sensor device for detecting micro amounts various substances, example metals included salts alkalis. possibility creating highly effective based on single-layer ВС 5 surface amine group (—NH 2 ) being discussed this paper. Results quantum-chemical studies showed that connecting to (BCNT) type (6, 0) at distance 0.16 nm (when both carbon atom boron atom), BCNT 6) — when 0.17 atom, which indicates emergence chemical bond between investigated group. results computer simulation interaction surface-modified alkali metal atoms (lithium, sodium, potassium) initialized are presented. sensory nanosystem investigated, selected identified certain distance. When reacting BC + NH complex, it increases number carriers due transfer electron density from BCNT. presented paper were obtained within molecular cluster model calculations using calculating DFT method exchange-correlation functionality B3LYP (valence-split basis set 6-31G). It has been shown shows response above device.