najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-953Research ArticleNANOTUBESNANOTUBESMigration processes on the surface of carbon nanotubes with substitute boron atomsBorozninS.

Volgograd

sboroznin@mail.ruBorozninaE.

Volgograd

irinazaporotskova@gmail.comZaporotskovP. A.

Volgograd

sefm@volsu.ruDavletovaO. A.

Volgograd

Volgograd State UniversityRussian Federation20141508202551107112Copyright © Boroznin S., Boroznina E., Zaporotskov P.A., Davletova O.A., 20252025Boroznin S., Boroznina E., Zaporotskov P.A., Davletova O.A.Boroznin S., Boroznina E., Zaporotskov P.A., Davletova O.A.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/953

The paper presents theoretical research into vacancy formation in two types of boron-carbon nanotubes BCn, where n = 3. The research was performed using the MNDO method within the framework of an ionic-embedded covalent-cyclic cluster model, molecular cluster model and DFT method. We found that when a V-defect (vacancy) is introduced in a boron-carbon nanotube, the band gap of the defective tubules increases. This means that physical properties of materials can be purposefully changed by introducing defects. Vacancy migration along the atomic bonds in the tubule was simulated and vacancy transport properties were studied. It was found that the defect migration along different bonds actually represents the process of carbon or boron ions hopping between their stable states on the nanotube surface.

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