NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2014, 5 (1), P. 101–106
SENSOR PROPERTIES OF CARBOXYL-MODIFIED CARBON NANOTUBES
N.P. Polikarpova – Volgograd State University, Volgograd, Russia; firstname.lastname@example.org
I. V. Zaporotskova – Volgograd State University, Volgograd, Russia; email@example.com
D.E. Vilkeeva – Volgograd State University, Volgograd, Russia; firstname.lastname@example.org
D. I. Polikarpov – Volgograd State University, Volgograd, Russia; email@example.com
This paper studies the sensor activity of carboxyl-modified single-walled carbon nanotubes (zig-zag, armchair type) to atoms and ions of alkali metals Na, Li, K. The mechanism of the carboxyl 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.
Keywords: sensor properties, carbon nanotube, sensory activity, functional carboxyl group, alkali metals, chemical active sensor, semi-empirical scheme MNDO, DFT method.