科研之友
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摘要
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.
- 出版日期2013-8
