Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/25954
Title: Graphene nucleation on transition metal surface : structure transformation and role of the metal step edge
Authors: Gao, J
Yip, J 
Zhao, J
Yakobson, BI
Ding, F 
Issue Date: 2011
Publisher: Amer Chemical Soc
Source: Journal of the American chemical society, 2011, v. 133, no. 13, p. 5009-5015 How to cite?
Journal: Journal of the American Chemical Society 
Abstract: 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.
URI: http://hdl.handle.net/10397/25954
DOI: 10.1021/ja110927p
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