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论文类型： 期刊论文

发表时间： 2011-09-15

发表刊物： JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物： Scopus、SCIE、EI

卷号： 115

期号： 36

页面范围： 17695-17703

ISSN号： 1932-7447

摘要： 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.