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The influence of radiation-induced defects on the efficiency of carbon nanotubes functionalization: first priciples calculations


A.V. Kosobutsky, S.D. Shandarov, O.G. Sevostyanov, N.S. Zvidentsova, M.S. Rybakov, and A.A. Vladimirov

It is performed a theoretical investigation of the structures of zigzag-like carbon nano-tubes (CNT) with vacancies and calculated the binding energies of defective CNT with external OH, COOH, and NH functional groups. The energy of molecular impurity binding with imperfect CNT is shown to be several times higher than that for the interaction with ideal CNT. The association of the functional groups with imperfect CNT gives rise to partially occupied energy bands in the vicinity of the Fermi level, thus having a strong influence on the electrical conductivity of CNT. In such a way the electronic properties of separate nano-tubes can be modified. This effect can be used in practice for a control of electro-physical characteristics of thin films based upon CNT.
May 29, 2020

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