Adsorption of atomic hydrogen on the surface of the boron-carbon nanotubes

被引：0
|
作者：
S. V. Boroznin
I. V. Zaporotskova
E. V. Boroznina
D. I. Polikarpov
机构：
[1] Volgograd State University,
来源：
Russian Journal of General Chemistry | 2013年 / 83卷
关键词：
Boron; Carbon Nanotubes; General Chemistry; Adsorption Energy; Boron Atom;
D O I：
暂无
中图分类号：
学科分类号：
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.
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页码：1580 / 1585
页数：5
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