Geometries, electronic properties, and energetics of isolated single walled carbon nanotubes
Geometries, electronic properties, and energetics of isolated single walled carbon nanotubes
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DOI：
10.1143/jpsj.71.483
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发表时间：
2002-02-01
影响因子：
1.7
通讯作者：
Saito, S
中科院分区：
文献类型：
--
作者：
Kanamitsu, K;Saito, S
利用密度泛函电子结构计算，我们研究了所谓的锯齿形碳纳米管。从完整的几何优化中，发现两种键长存在较大差异。它们具有很强的管径依赖性。我们确定了键长可达10（-2）埃，键角可达10（-2）度。此外，发现均匀键长管的几何弛豫对电子能带结构的影响是相当大的。并讨论了优化几何结构的电子性质和能量学。
Using the density-functional electronic-structure calculations, we study so-called zig-zag carbon nanotubes. From the complete geometry optimization, it is found that two kinds of bond lengths are considerably different from each other. They possess strong tube-diameter dependence. We determine the bond lengths up to the order of 10(-2) Angstrom and the bond angles to 10(-2) degree. In addition, changes of the electronic band structure upon the geometry relaxation from the uniform bond-length tube are found to be sizable. Also the electronic properties and energetics obtained for optimized geometries are discussed.