Bertoni G, Calmels L
CEMES-CNRS, 29 rue J. Marvig, BP 94347, 31055 Toulouse Cedex 4, France.
Micron. 2006;37(5):486-91. doi: 10.1016/j.micron.2005.10.011. Epub 2005 Nov 21.
We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles theta and different diameters (d<1 nm). Results are obtained with a full potential method based on the density functional theory (DFT), with the local density approximation (LDA). We compare the band structure and density of states (DOS) of chiral nanotubes with those of zigzag and armchair tubes with similar diameters. The carbon K-edge energy loss near edge structures (ELNES) have been studied and pi* and sigma* contributions have been evaluated. These contributions give information on the degree of hybridization for the small chiral nanotubes.
我们给出了不同手性角θ和不同直径（d<1 nm）的小碳纳米管电子结构的第一性原理计算结果。结果是基于密度泛函理论（DFT）的全势方法，采用局域密度近似（LDA）得到的。我们将手性纳米管的能带结构和态密度（DOS）与具有相似直径的锯齿形和扶手椅形纳米管的进行了比较。研究了碳K边能量损失近边结构（ELNES），并评估了π和σ贡献。这些贡献给出了小手性纳米管杂化程度的信息。
