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.
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Pis’ma Zh. Éksp. Teor. Fiz. 66, No. 12, 799–804 (25 December 1997)
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Zaporotskova, I.V., Litinskii, A.O. & Chernozatonskii, L.A. Characteristic features of the sorption of light atoms on the surface of a single-layer carbon tubelene. Jetp Lett. 66, 841–846 (1997). https://doi.org/10.1134/1.567607
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DOI: https://doi.org/10.1134/1.567607