Departamento de Física, Universidad Santa María, Casilla 110-V, Valparaíso, Chile.
J Phys Condens Matter. 2010 Jul 14;22(27):275503. doi: 10.1088/0953-8984/22/27/275503. Epub 2010 Jun 23.
Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs' specific chirality from optical absorption experiments.
在这里，我们提出了一个参数化的紧束缚（TB）模型来计算单壁碳纳米管（SWNTs）的能带结构。基于从头计算，我们用一个与第三近邻正交的 TB 模型来拟合不同半径的纳米管的能带结构，该模型通过一组简化参数考虑了轨道杂化的影响。这些参数对管半径的依赖关系的函数形式可以用于为不同的 SWNTs 插值适当的 TB 参数，并研究曲率对其电子性质的影响。此外，我们还表明，该模型对 SWNTs 的光学光谱给出了一个适当的描述，这对于从光学吸收实验中正确分配 SWNTs 的特定手性可能是有用的。
