  Two experimental studies reported the spontaneous formation of amorphous and
crystalline structures of C60 intercalated between graphene and a substrate.
They observed interesting phenomena ranging from reaction between C60 molecules
under graphene to graphene sagging between the molecules and control of strain
in graphene. Motivated by these works, we performed fully atomistic reactive
molecular dynamics simulations to study the formation and thermal stability of
graphene wrinkles as well as graphene attachment to and detachment from the
substrate when graphene is laid over a previously distributed array of C60
molecules on a copper substrate at different values of temperature. As graphene
compresses the C60 molecules against the substrate, and graphene attachment to
the substrate between C60s ("C60s" stands for plural of C60) depends on the
height of graphene wrinkles, configurations with both frozen and non-frozen
C60s structures were investigated in order to verify the experimental result of
stable sagged graphene when the distance between C60s is about 4 nm and height
of graphene wrinkles is about 0.8 nm. Below the distance of 4 nm between C60s,
graphene becomes locally suspended and less strained. We show that this happens
when C60s are allowed to deform under the compressive action of graphene. If we
keep the C60s frozen, spontaneous "blanketing" of graphene happens only when
the distance between them are equal or above 7 nm. Both above results for the
existence of stable sagged graphene for C60 distances of 4 or 7 nm are shown to
agree with a mechanical model relating the rigidity of graphene to the energy
of graphene-substrate adhesion. In particular, this study might help the
development of 2D confined nanoreactors that are considered in literature to be
the next advanced step on chemical reactions.
