Sensor Activity of Carbon Nanotubes with a Boundary Functional Group

摘要

The paper studies sensor activity of carboxyl-modified single-walled carbon nanotubes (zig-zag type) to atoms and ions of alkali metals Na, Li, K. The mechanism of the carboxyl group binding to the open border of the semi-infinite carbon nanotube is investigated. Calculations of the interaction processes between the sensor and sample alkali atoms and alkaline ions are performed. The process of scanning a sample surface site with atoms of metals under consideration is modeled and the functional carboxyl group chemical activity is defined. The research is performed by the MNDO method within the framework of the molecular cluster model and DFT method.