Characterization of graphene-fullerene interactions: Insights from density functional theory

S. Laref, Abu Asaduzzaman, W. Beck, P. A. Deymier, K. Runge, L. Adamowicz, K. Muralidharan

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Using density functional theory (DFT) based approaches that utilize appropriate semi-empirical and nonlocal van der Waals corrections, we rigorously examine the interactions between fullerene (C60) molecules and pristine single layer graphene (SLG) sheets as well as SLG containing isolated mono-vacancy, divacancy and Stone-Wales defect-sites respectively. Our results show that chemical bonding between the C60 molecule and SLG at mono-vacancy defect-sites demonstrate predominantly sp3-like hybridization, in contrast to weaker π-π interactions that characterize C60-SLG systems containing divacancies and Stone-Wales defects.

Original languageEnglish (US)
Pages (from-to)115-118
Number of pages4
JournalChemical Physics Letters
Volume582
DOIs
StatePublished - Aug 12 2013

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Fullerenes
Graphite
fullerenes
Density functional theory
graphene
density functional theory
Wales
Defects
Vacancies
defects
interactions
rocks
Molecules
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Laref, S. ; Asaduzzaman, Abu ; Beck, W. ; Deymier, P. A. ; Runge, K. ; Adamowicz, L. ; Muralidharan, K. / Characterization of graphene-fullerene interactions : Insights from density functional theory. In: Chemical Physics Letters. 2013 ; Vol. 582. pp. 115-118.
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Characterization of graphene-fullerene interactions : Insights from density functional theory. / Laref, S.; Asaduzzaman, Abu; Beck, W.; Deymier, P. A.; Runge, K.; Adamowicz, L.; Muralidharan, K.

In: Chemical Physics Letters, Vol. 582, 12.08.2013, p. 115-118.

Research output: Contribution to journalArticle

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AU - Asaduzzaman, Abu

AU - Beck, W.

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AU - Runge, K.

AU - Adamowicz, L.

AU - Muralidharan, K.

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