Graphene nucleation on transition metal surface: Structure transformation and role of the metal step edge

Junfeng Gao, Yiu Wan Yip, Jijun Zhao, Boris I. Yakobson, Feng Ding

Research output: Journal article publicationJournal articleAcademic researchpeer-review

262 Citations (Scopus)


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, CN (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 ≈ 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.
Original languageEnglish
Pages (from-to)5009-5015
Number of pages7
JournalJournal of the American Chemical Society
Issue number13
Publication statusPublished - 6 Apr 2011

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis
  • Biochemistry
  • Colloid and Surface Chemistry

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