Computer simulation of the sensory interaction of carbon nanotubes with various modifications in relation to alkali metal atoms

Abstract

Abstract The performed theoretical studies obtained by computer modeling and calculations performed by the semi-empirical method using the MNDO calculation scheme showed the possibility of creating sensitive chemically active probes, which are semiconductor sensor systems with boundary modification, which can act as the tip of the cantilever of the atomic force microscope. These studies allow us to predict that such a sensor based on a modified borocarbon nanotube will react to the presence of ultra-small amounts of substances, which opens up prospects for its use in the field of chemistry, biology, medicine, etc. The use of chemically modified nanotubes, including in atomic force microscopy, is the way to create probes with distinct chemical characteristics.