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

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Title

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

Creator

  • Author: Lee, Young-Su
    Creator Type: Personal
    Creator Info: Massachusetts Institute of Technology
  • Author: Buongiorno Nardelli, Marco
    Creator Type: Personal
    Creator Info: University of North Texas; North Carolina State University; Oak Ridge National Laboratory
  • Author: Marzari, Nicola
    Creator Type: Personal
    Creator Info: Massachusetts Institute of Technology

Publisher

  • Name: American Physical Society
    Place of Publication: [College Park, Maryland]

Date

  • Creation: 2005-08-12

Language

  • English

Description

  • Content Description: Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
  • Physical Description: 4 p.

Subject

  • Keyword: nanotechnology
  • Keyword: nanoelectronics
  • Keyword: carbon nanotubes
  • Keyword: Wannier functions

Source

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

Citation

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

Collection

  • Name: UNT Scholarly Works
    Code: UNTSW

Institution

  • Name: UNT College of Arts and Sciences
    Code: UNTCAS

Rights

  • Rights Access: public

Resource Type

  • Article

Format

  • Text

Identifier

  • DOI: 10.1103/PhysRevLett.95.076804
  • Archival Resource Key: ark:/67531/metadc270801

Degree

  • Academic Department: Chemistry
  • Academic Department: Physics

Note

  • Display Note: 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
  • Display Note: 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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