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

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

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


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
StatePublished - 2013

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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