Characteristic features of the sorption of light atoms on the surface of a single-layer carbon tubelene |
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Authors: | I V Zaporotskova A O Litinskii L A Chernozatonskii |
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Institution: | (1) Volgograd State University, 400062 Volgograd, Russia;(2) Institute of Biochemical Physics, Russian Academy of Sciences, 117334 Moscow, Russia |
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Abstract: | The mechanisms of sorption of H, O, C, and Cl atoms on the surface of a single-layer carbon tubelene are studied, and a comparison
is made with the case of sorption of these atoms on graphite. Three versions of the position of the adatoms above the surface
were studied. A cyclic-cluster model and an appropriately modified MNDO computational scheme are used. The optimal geometry
of the sorption complexes and the sorption energies are obtained. The high hydrogen accumulation efficiency in a material
consisting of single-layer carbon nanotubes is explained.
Pis’ma Zh. éksp. Teor. Fiz. 66, No. 12, 799–804 (25 December 1997) |
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