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
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Author: Lee, Young-SuCreator Type: PersonalCreator Info: Massachusetts Institute of Technology
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Author: Buongiorno Nardelli, MarcoCreator Type: PersonalCreator Info: University of North Texas; North Carolina State University; Oak Ridge National Laboratory
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Author: Marzari, NicolaCreator Type: PersonalCreator Info: Massachusetts Institute of Technology
Publisher
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Name: American Physical SocietyPlace 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
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Name: UNT Scholarly WorksCode: UNTSW
Institution
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Name: UNT College of Arts and SciencesCode: 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.