Physics – Condensed Matter – Materials Science
Scientific paper
2005-07-04
Physics
Condensed Matter
Materials Science
To be published in Phys. Rev. Lett
Scientific paper
10.1103/PhysRevLett.95.076804
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.
Lee Young-Su
Marzari Nicola
Nardelli Marco Buongiorno
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