Electronic properties of open-ended single wall carbon nanotubes

被引：10
|
作者：
Türker, L
Erkoç, S
机构：
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
[2] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 577卷 / 2-3期
关键词：
carbon nanotubes; electronic structure; semiempirical methods; AM1; method; open-ended tubes;
D O I：
10.1016/S0166-1280(01)00661-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have investigated the electrostatic, charge and orbital properties of open-ended single-wall carbon nanotubes in zigzag geometry. The calculations were performed by using the AM1-RHF semiempirical molecular orbital method. It has been found that the tubes with smaller radius behave like a metallic solid whereas the tubes with larger radius behave like a metallic hollow cylinder. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：131 / 135
页数：5
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