Optical transitions in metallic single-walled carbon nanotubes

被引：67

作者：

Barone, V ^{[1
]}

Peralta, JE ^{[1
]}

Scuseria, GE ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

NANO LETTERS | 2005年 / 5卷 / 09期

关键词：

D O I：

10.1021/nl0509733

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report vertical electronic transitions of 20 metallic single-walled carbon nanotubes calculated as band energy differences from Kohn-Sham density functional theory. Our first-order transitions (E-11) calculated with hybrid functionals (containing a portion of exact exchange) are in very good agreement with available experimental data. Recently, we have reported similar agreement between experiment and theory for semiconducting tubes. We find that the trigonal warping splitting in the band structure of metallic tubes is about 1.5 to 2 times larger than that reported previously.

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页码：1830 / 1833

页数：4

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