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

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Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.

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4 p.

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Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola August 12, 2005.

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Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.

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4 p.

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Copyright 2005 American Physical Society. The following article appeared in Physical Review Letters, 95:7, http://link.aps.org/doi/10.1103/PhysRevLett.95.076804

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 sp³ 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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  • Physical Review Letters, 2005, College Park: American Physical Society

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  • Publication Title: Physical Review Letters
  • Volume: 95
  • Issue: 7
  • Peer Reviewed: Yes

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  • August 12, 2005

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  • Jan. 21, 2014, 10:26 a.m.

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  • March 27, 2014, 3:21 p.m.

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Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola. Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes, article, August 12, 2005; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc270801/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.