Semiempirical studies of the electronic structure of aluminophosphide and Haeckelite boronitride nanotubes

被引：0
|
作者：
Lebedev, N. G. [1 ]
机构：
[1] Volgograd State Univ, Volgograd 400062, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 4卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
PARAMETERS; PLANAR;
D O I：
10.1134/S1990793110010215
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The paper presents the results of semiempirical quantum-chemical calculations of the electron energy characteristics of Haeckelite boronitride nanotubes (n, n)-BN468 (n = 3, ..., 14), (n, n)-BN48 (n = 3, ..., 11), and (n, n)-BN57 (n = 4, 5, 6). The nanotubes were found to be dielectrics with forbidden band widths from 5.5 to 8 eV. The forbidden band energy of the nanotubes increased as their diameter grew. The influence of substitution defects on the physical properties of Haeckelite boronitride nanotubes was studied for the example of the carbon atom.
引用
收藏
页码：143 / 150
页数：8
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