Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-09-15

Journal: JOURNAL OF PHYSICAL CHEMISTRY C

Included Journals: EI、SCIE、Scopus

Volume: 115

Issue: 36

Page Number: 17695-17703

ISSN: 1932-7447

Abstract: 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(N)@Ni(111) (where N <= 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 N > 12. A ground state structural transition from a one-dimensional C chain to a two-dimensional sp(2) network (or graphene island) occurs at N = 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.