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论文类型：期刊论文

发表时间：2011-04-06

发表刊物：JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

收录刊物：Scopus、SCIE、EI

卷号：133

期号：13

页面范围：5009-5015

ISSN号：0002-7863

摘要：The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, is systematically explored using density functional theory calculations and applying the two-dimensional (2D) crystal nucleation theory. Careful optimization of the supported carbon clusters, C-N (with size N ranging from 1 to 24), on the Ni(111) surface indicates a ground state structure transformation from a one-dimensional C chain to a 2D sp(2) C network at N approximate to 10-12. Furthermore, the crucial parameters controlling graphene growth on the metal surface, nucleation barrier, nucleus size, and nucleation rate on a terrace or near a step edge are calculated. In agreement with numerous experimental observations, our analysis shows that graphene nucleation near a metal step edge is superior to that on a terrace. On the basis of our analysis, we propose the use of graphene seeds to synthesize high-quality graphene in large area.