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...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2011
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/45012 |