Quantum-Chemical Modelling of the Electronic Structure and the Chemical Bond in Multiwalled Nanotubes Based on Metal Diborides

被引：0
|
作者：
V. V. Ivanovskaya
A. N. Enyashin
A. A. Sofronov
Yu. N. Makurin
N. I. Medvedeva
A. L. Ivanovskii
机构：
[1] Russian Academy of Sciences,Institute of Solid
来源：
Theoretical and Experimental Chemistry | 2003年 / 39卷 / 1期
关键词：
magnesium and aluminum diborides; nanotubes; electronic structure; chemical bond; modelling;
D O I：
10.1023/A:1022937824976
中图分类号：
学科分类号：
摘要：
A quantum-chemical model of multiwalled nanotubes of magnesium diboride was produced. The electronic structure and the nature of the interatomic bonds in the multiwalled nanotubes were studied in relation to the diameter and the number of Mg-B2 layers: (6,6) → (3,3)@(6,6) → (6,6)@(12,12) → (3,3)@(6,6)@(12,12). Possible methods for the production of diboride nanotubes are discussed. Features of the electronic states in composite nanotubular structures based on the diborides of s and p metals are examined for the first time as illustrated by the (6,6)AlB2(12,12)MgB2 multiwalled nanotube.
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页码：1 / 8
页数：7
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