Adsorption of atomic hydrogen on the surface of the boron-carbon nanotubes |
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Authors: | S V Boroznin I V Zaporotskova E V Boroznina D I Polikarpov |
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Institution: | 1. Volgograd State University, ul. Bogdanova 32, Volgograd, 400062, Russia
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Abstract: | Results of theoretic studies of geometrical, electronic, and energy composition of monolayer boron-carbon BC3 nanotubes of the zig-zag type (n, 0) and the cylindrical symmetry are presented. The mechanism of adsorption of atomic hydrogen on the outer surface of the boron-containing BC3-nanotubes of the (6, 0) type is studied. The calculations are carried out on the basis of models of the ion-incorporated covalent-cyclic cluster using the semiempiric MNDO scheme and density functional (DFT) methods. |
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