Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes

We have combined large-scale, Gamma-point electronic-structure calculations with the maximally localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms while maintaining full first-principles accuracy. We have applied this approach to study covalent functionalizations in metallic single-walled carbon nanotubes. We find that the band structure around the Fermi energy is much less dependent on the chemical nature of the ligands than on the sp(3) functionalization pattern disrupting the conjugation network. Common aryl functionalizations are more stable when paired with saturating hydrogens; even when paired, they still act as strong scattering centers that degrade the ballistic conductance of the nanotubes already at low degrees of coverage.


Published in:
Physical Review Letters, 95, 7, 076804
Year:
2005
ISSN:
0031-9007
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-09-13


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