Formation of Carbon Clusters in the Initial Stage of Chemical Vapor Deposition Graphene Growth on Ni(111) Surface
2011-09-15T00:00:00Z (GMT) by
To understand the nucleation of carbon atoms to form graphene on transition metal substrates during chemical vapor deposition (CVD) synthesis, carbon clusters supported on Ni(111) surfaces, namely C<sub>N</sub>@Ni(111) (where <i>N</i> ≤ 24), were explored systematically using density functional theory (DFT) calculations. Very different from the freestanding C clusters, on a Ni(111) surface, the C chain configuration is superior to the C ring formation and dominates the ground state until <i>N</i> > 12. A ground state structural transition from a one-dimensional C chain to a two-dimensional sp<sup>2</sup> network (or graphene island) occurs at <i>N</i> = 12. It is surprising that incorporating one to three 5-membered-rings (5MRs) or pentagons into a graphene island is required to achieve the energetically most stable structure. This deep insight into the supported C cluster formation is crucial for understanding the growth mechanism of graphene on a transition metal surfaces in CVD experiments and the experimental design of CVD graphene growth.
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