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Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Young-Su Lee·Marco Buongiorno Nardelli·Nicola Marzari
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Abstract

We have combined large-scale, $Γ$-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.

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Young-Su Lee, Marco Buongiorno Nardelli, Nicola Marzari. 2005-07-04. Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes. https://doi.org/10.1103/physrevlett.95.076804

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