Comparative Analysis of Sensor Activity of Carbon Nanotubes Modified with Functional Groups

Author(s) N.P. Boroznina , I.V. Zaporotskova , S.V. Boroznin

Volgograd State University, 100, Universitetskii Prosp., 400062 Volgograd, Russia

Issue Volume 9, Year 2017, Number 3
Dates Received 29 March 2017; revised manuscript received 12 May 2017; published online 30 June 2017
Citation N.P. Boroznina, I.V. Zaporotskova, S.V. Boroznin, J. Nano- Electron. Phys. 9 No 3, 03046 (2017)
DOI 10.21272/jnep.9(3).03046
PACS Number(s) 85.35.Kt
Key words Carbon nanotube (19) , Sensory activity (2) , Functional nitro group, Functional amino group (2) , Functional carboxyl group, Boundary modification (2) .
Annotation This article presents theoretical study of sensor activity of nanosystems based on a carbon nanotube modified with functional group (carboxyl, aminogen, nitrogroup) on some metal atoms and ions. Calculations were performed within the frameworks of molecular cluster model with application of semiempirical MNDO method and density functional theory DFT. The mechanism of binding functional groups to the open border of single-walled zig-zag carbon nanotubes for the purpose of formation of a chemically-active sensor based on them has been investigated. Main geometric and electron energy characteristics of built systems have been defined. Interaction of the sensors built in this fashion with atoms and ions of some metals: potassium, sodium, lithium has been investigated.