LAUSR

This article discusses the possibility of the fabrication of a highly sensitive sensor based on single-walled carbon nanotubes surface modified with functional amino groups (-NH2). The sensor potential for detection of alkali (sodium, lithium, and potassium) metals was investigated. The results of computer simulation of the interaction process between the sensor and an arbitrary surface of the modified tube containing atoms of the studied metals are presented. The calculations were carried out within the framework of the density functional theory (DFT) method using the molecular cluster model. It has been proved that surface-modified ammonium carbon nanotubes show high sensitivity for the metal atoms under study.