Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

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• 作者：Jaap M. H. Kroes ; Fabio Pietrucci ; Alessandro Curioni ; Rached Jaafar ; Oliver Gr枚ning ; Wanda Andreoni
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 31, 2013
• 年：2013
• 卷：117
• 期：4
• 页码：1948-1954
• 全文大小：406K
• 年卷期：v.117,no.4(January 31, 2013)
• ISSN：1932-7455

文摘

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.