Barone Verónica, Peralta Juan E, Wert Michael, Heyd Jochen, Scuseria Gustavo E
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Nano Lett. 2005 Aug;5(8):1621-4. doi: 10.1021/nl0506352.
We present a density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. We utilize recently developed exchange-correlation functionals in a set of 21 tubes that includes large and chiral nanotubes. The novel TPSSh meta-generalized gradient approximation hybrid functional accurately reproduces optical excitations with mean absolute errors of 0.024 and 0.065 eV for first and second transitions, respectively. We also report predictions for higher order optical transitions.
我们展示了对半导体单壁碳纳米管中光学跃迁的密度泛函理论研究。我们在一组包含大尺寸和手性纳米管的21根管中使用了最近开发的交换关联泛函。新型的TPSSh元广义梯度近似混合泛函分别以0.024和0.065电子伏特的平均绝对误差精确再现了第一和第二跃迁的光学激发。我们还报告了对高阶光学跃迁的预测。
