TY - JOUR
T1 - Characterization of graphene-fullerene interactions
T2 - Insights from density functional theory
AU - Laref, S.
AU - Asaduzzaman, A. M.
AU - Beck, W.
AU - Deymier, P. A.
AU - Runge, K.
AU - Adamowicz, L.
AU - Muralidharan, K.
N1 - Funding Information:
This work was supported by the National Science Foundation under Grant 1148936 .
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2013.07.033
DO - 10.1016/j.cplett.2013.07.033
M3 - Article
AN - SCOPUS:84883209220
SN - 0009-2614
VL - 582
SP - 115
EP - 118
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -