Abstract
In this article, a theoretical study of the sensing properties of a functionalized amino-group boron-carbon nanotube of the zig-zag type (6.0) containing equal amounts of carbon and boron is discussed. Such a nanotube could act as an element of a sensor device for environmental protection. The simulation was performed within a molecular cluster model using the DFT computational method, the B3LYP functional and the 6-31G basis set. The main characteristics of nanotube functionalization, its sorption and sensory activity with respect to the alkali metal atoms Li, Na, and K are obtained. It is concluded that the system can be used to detect the presence of alkali metal atoms.
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