Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

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Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

The structural, electronic, dielectric, and elastic properties of zigzag and armchair single-walled carbon nanotubes are investigated at different DFT levels (LDA, GGA, hybrids) with Gaussian type basis sets of increasing size (from 3-21G to 6-1111G(2d,f)). The longitudinal and transverse polarizabi...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Noel, Y., D'Arco, P., Rerat, M., Zicovich-Wilson, C., Dovesi, R.
Format:	Journal Article
Published:	American Chemical Society 2011
Subjects:	DFT Carbon nanotubes helical symmetry polarisability
Online Access:	http://hdl.handle.net/20.500.11937/45012

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