New Insight into Carbon-Nanotube Electronic-Structure Selectivity

Sumpter, Bobby G.; Jiang, De-En; Meunier, Vincent

doi:10.1002/smll.200800298

New Insight into Carbon-Nanotube Electronic-Structure Selectivity

Journal Article · Sat Nov 01 00:00:00 EDT 2008 · Small

DOI:https://doi.org/10.1002/smll.200800298· OSTI ID:1564643

Sumpter, Bobby G.; Jiang, De-En; Meunier, Vincent

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.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1564643

Journal Information:: Small, Journal Name: Small Journal Issue: 11 Vol. 4; ISSN 1613-6810

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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