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Title DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes
Authors Petrushenko, I.K.
ORCID
Keywords DFT
PBE
single-walled carbon nanotube
boron nitride nanotube
young’s modulus
Type Article
Date of Issue 2016
URI http://essuir.sumdu.edu.ua/handle/123456789/47437
Publisher Sumy State University
License
Citation Petrushenko, I.K. DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes [Текст] / I.K. Petrushenko // Журнал нано- та електронної фізики. - 2016. - Т.8, №3. - 03031
Abstract This paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the results of previous experimental and theoretical studies. The calculations show that carbenes functionalization, in general, distorts both SWNCTs and BNNTs frameworks, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that in both cases elastic properties diminish with increasing concentration of adsorbents, however, the functionalized SWCNTs and BNNTs remain strong enough to be suitable for reinforcement of composites.
Appears in Collections: Журнал нано- та електронної фізики (Journal of nano- and electronic physics)

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