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New Insight into Carbon‐Nanotube Electronic‐Structure Selectivity
Author(s) -
Sumpter Bobby G.,
Jiang DeEn,
Meunier Vincent
Publication year - 2008
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.200800298
Subject(s) - carbon nanotube , salt (chemistry) , materials science , covalent bond , electronic structure , selectivity , selective chemistry of single walled nanotubes , carbon fibers , nanotechnology , carbon nanobud , nanotube , chemical physics , chemistry , computational chemistry , optical properties of carbon nanotubes , organic chemistry , catalysis , composite number , composite material
The fundamental role of aryl diazonium salts for post‐synthesis selectivity of carbon nanotubes is investigated using extensive electronic‐structure calculations. The resulting understanding for diazonium‐salt‐based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contribution comes from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic‐transport properties change upon the formation of charge‐transfer complexes and upon their conversion into covalently attached functional groups. The results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium‐salt‐based chemical separation of carbon nanotubes.