Systematic ab initio study of curvature effects in carbon nanotubes -: art. no. 153405
Systematic ab initio study of curvature effects in carbon nanotubes -: art. no. 153405
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DOI：
10.1103/physrevb.65.153405
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发表时间：
2002-04-15
影响因子：
3.7
通讯作者：
Ciraci, S
中科院分区：
文献类型：
--
作者：
Gülseren, O;Yildirim, T;Ciraci, S
我们研究曲率对锯齿形纳米管的几何参数、能量学和电子结构的影响，并从第一性原理计算中得到完全优化的几何结构。计算得到的曲率能与半径的平方成反比，与经典弹性理论符合得很好。发现带隙随半径的变化不同于基于区域折叠石墨烯带的简单规则。紧束缚和第一原理计算的小纳米管的带隙值之间的巨大差异进行了详细讨论。
We investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely proportional to the square of radius, are in good agreement with the classical elasticity theory. The variation of the band gap with radius is found to differ from simple rules based on the zone folded graphene bands. Large discrepancies between tight binding and first-principles calculations of the band gap values of small nanotubes are discussed in detail.