Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study

Authors I.K. Petrushenko

Physical and Technical Institute, Irkutsk State Technical University, 83, Lermontov Str., 664074 Irkutsk, Russia

Е-mail [email protected]
Issue Volume 7, Year 2015, Number 1
Dates Received 11 November 2014; published online 25 March 2015
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 7 No 1, 01005 (2015)
PACS Number(s) 31.15.E –, 61.48. – c,,71.15.Mb,
Keywords DFT (30) , PBE (6) , Single-walled carbon nanotubes, Fluorination, Young’s modulus (3) .
Annotation This paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs) by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that fluorination, in general, distort SWNCTs framework, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that elastic properties diminish with increasing concentration of adsorbents, however, the fluorinated SWCNTs remain strong enough to be suitable for reinforcement of composites.

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