Modeling and calculations of the physicochemical parameters of diffusion of atomic hydrogen on the surface of differently sized nanotubes with different chiralities

Pleiades Publishing Ltd - Tập 83 - Trang 649-653 - 2009
A. A. Kuzubov1,2,3, R. P. Avramov2, M. A. Raimova1, M. N. Popov2, Yu. M. Milyutina1, T. A. Kozhevnikova1, P. V. Artyushenko1
1Siberian Federal University, Krasnoyarsk, Russia
2Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, Russia
3Siberian State Technological University, Krasnoyarsk, Russia

Tóm tắt

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.

Tài liệu tham khảo

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