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research article
Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment
Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configurations. If kinetically trapped in epoxide groups, oxygen introduces characteristic new levels in the gap of the nanotube that are detected with scanning tunneling spectroscopy experiments. Discrepancies with previous predictions are shown to originate from the inadequacy of previous models to describe low-concentration oxygen adsorbated on nanotubes.
Type
research article
Web of Science ID
WOS:000314492400049
Authors
Kroes, Jaap M. H.
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Curioni, Alessandro
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Jaafar, Rached
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Groening, Oliver
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Publication date
2013
Publisher
Published in
Volume
117
Issue
4
Start page
1948
End page
1954
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
March 28, 2013
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