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

被引：4

作者：

Boroznin, S. V. ^{[1
]}

Zaporotskova, I. V. ^{[1
]}

Boroznina, E. V. ^{[1
]}

Polikarpov, D. I. ^{[1
]}

机构：

[1] Volgograd State Univ, Volgograd 400062, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2013年 / 83卷 / 08期

关键词：

Boron; Carbon Nanotubes; General Chemistry; Adsorption Energy; Boron Atom;

D O I：

10.1134/S1070363213080173

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：1580 / 1585

页数：6

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