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Quantum-Chemical Investigations of Single Wall Carbon Nanotube Hydrogenation Processes

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Hydrogen Materials Science and Chemistry of Carbon Nanomaterials

Part of the book series: NATO Science Series II: Mathematics, Physics and Chemistry ((NAII,volume 172))

Abstract

Calculations of electron energetic characteristics of atomic hydrogen adsorption processes on external and internal surfaces of (6,6) and (10, 0) single-walled carbon nanotubes (SWNTs) having cylindrical symmetry have been carried out. Ionic-embedded covalent-cyclic cluster (IECCC) and molecular cluster models within the framework of semi-empirical quantum-chemical scheme MNDO well shown in the theoretical researches of electronic molecular and periodic solid-state structures have been used. The electronic and energy characteristics of the hydrogenation processes have been analyzed, and the most energetically favorable SWNT hydride structures have been determined. The mechanisms of SWNT hydrogenation processes have been investigated.

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Author information

Authors and Affiliations

  1. Volgograd State University, ul. 2-ya Prodolnaya, 30, Volgograg, 400062, Russia

    N. G. Lebedev & I. V. Zaporotskova

  2. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 117334, Russia

    L. A. Chernozatonskii

Authors
  1. N. G. Lebedev
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  2. I. V. Zaporotskova
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  3. L. A. Chernozatonskii
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Editor information

Editors and Affiliations

  1. International Association for Hydrogen Energy, University of Miami, FL, USA

    T. Nejat Veziroglu

  2. Institute of Hydrogen and Solar Energy, Kiev, Ukraine

    Svetlana Yu. Zaginaichenko

  3. Institute for Problems of Materials Science of NAS, Kiev, Ukraine

    Dmitry V. Schur  & Valeriy V. Skorokhod  & 

  4. Institute of Physical Chemistry of PAS, Warsaw, Poland

    B. Baranowski

  5. Institute for Metal Physics of NAS, Kiev, Ukraine

    Anatoliy P. Shpak

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© 2004 Kluwer Academic Publishers

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Lebedev, N.G., Zaporotskova, I.V., Chernozatonskii, L.A. (2004). Quantum-Chemical Investigations of Single Wall Carbon Nanotube Hydrogenation Processes. In: Veziroglu, T.N., Yu. Zaginaichenko, S., Schur, D.V., Baranowski, B., Shpak, A.P., Skorokhod, V.V. (eds) Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Science Series II: Mathematics, Physics and Chemistry, vol 172. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2669-2_26

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