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Resonance Raman Spectroscopy of Extreme Nanowires and Other 1D Systems
Published on: April 28, 2016
Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes
Verónica Barone1, Juan E Peralta, Michael Wert
1Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Abstract:
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.
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