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research article

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Kroes, Jaap M. H.
•
Pietrucci, Fabio  
•
Curioni, Alessandro
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2013
Journal Of Physical Chemistry C

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.

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Type
research article
DOI
10.1021/jp310332y
Web of Science ID

WOS:000314492400049

Author(s)
Kroes, Jaap M. H.
Pietrucci, Fabio  
Curioni, Alessandro
Jaafar, Rached
Groening, Oliver
Andreoni, Wanda  
Date Issued

2013

Publisher

Amer Chemical Soc

Published in
Journal Of Physical Chemistry C
Volume

117

Issue

4

Start page

1948

End page

1954

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ITP  
Available on Infoscience
March 28, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/90855
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