Barone Verónica, Peralta Juan E, Scuseria Gustavo E
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Nano Lett. 2005 Sep;5(9):1830-3. doi: 10.1021/nl0509733.
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 (E11) 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.
我们报告了20种金属单壁碳纳米管的垂直电子跃迁，这些跃迁是根据Kohn-Sham密度泛函理论计算的能带能量差得出的。我们用包含部分精确交换的杂化泛函计算的一阶跃迁（E11）与现有的实验数据非常吻合。最近，我们报道了半导体管在实验和理论之间也有类似的吻合情况。我们发现，金属管能带结构中的三角翘曲分裂比之前报道的大约大1.5到2倍。
