najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-952Research ArticleNANOTUBESNANOTUBESSensor properties of carboxyl-modifies carbon nanotubesPolikarpovaN. P.

Volgograd

nz.1103@mail.ruZaporotskovaI. V.

Volgograd

irinazaporotskova@gmail.ruVilkeevaD. E.

Volgograd

vidinara@mail.ruPolikarpovD. I.

Volgograd

dimas700@mail.ruVolgograd State UniversityRussian Federation20141508202551101106Copyright © Polikarpova N.P., Zaporotskova I.V., Vilkeeva D.E., Polikarpov D.I., 20252025Polikarpova N.P., Zaporotskova I.V., Vilkeeva D.E., Polikarpov D.I.Polikarpova N.P., Zaporotskova I.V., Vilkeeva D.E., Polikarpov D.I.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/952

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.

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The authors declare that there are no conflicts of interest present.