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Modeling and Calculations of the Physicochemical Parameters of Diffusion of Atomic Hydrogen on the Surface of Differently Sized Nanotubes with Different Chiralities

Описание

Тип публикации: статья из журнала

Год издания: 2009

Идентификатор DOI: 10.1134/S0036024409040220

Ключевые слова: Atomic hydrogens, Density functional theory methods, Physico-chemical parameters, Transition state theories, Activation energy, Chirality, Density functional theory, Enantiomers, Hydrogen, Reaction kinetics, Stereochemistry, Surface diffusion, Carbon nanotubes

Аннотация: This work is concerned with modeling the diffusion of atomic hydrogen on the surface of differently sized carbon nanotubes with different chiralities. The calculations were based on the estimation of activation energy by the density functional theory method and the use of transition state theory.

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Издание

Журнал: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A

Выпуск журнала: Vol. 83, Is. 4

Номера страниц: 649-653

ISSN журнала: 00360244

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Персоны

  • Kuzubov A.A. (Siberian State Technological University)
  • Raimova M.A. (Siberian Federal University)
  • Milyutina Yu.M. (Siberian Federal University)
  • Kozhevnikova T.A. (Siberian Federal University)
  • Artyushenko P.V. (Siberian Federal University)
  • Avramov R.P. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Popov M.N. (Kirenskii Institute of Physics,Siberian Division,Russian Academy of Sciences)

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