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• W2011829054 abstract "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." @default.
• W2011829054 created "2016-06-24" @default.
• W2011829054 creator A5005167296 @default.
• W2011829054 creator A5012206702 @default.
• W2011829054 creator A5054146335 @default.
• W2011829054 date "2005-08-10" @default.
• W2011829054 modified "2023-10-04" @default.
• W2011829054 title "Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes" @default.
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• W2011829054 doi "https://doi.org/10.1103/physrevlett.95.076804" @default.
• W2011829054 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16196812" @default.
• W2011829054 hasPublicationYear "2005" @default.
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