Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge

详细信息    查看全文

• 作者：Junfeng Gao ; Joanne Yip ; Jijun Zhao ; Boris I. Yakobson ; Feng Ding
• 刊名：Journal of the American Chemical Society
• 出版年：2011
• 出版时间：April 6, 2011
• 年：2011
• 卷：133
• 期：13
• 页码：5009-5015
• 全文大小：988K
• 年卷期：v.133,no.13(April 6, 2011)
• ISSN：1520-5126

文摘

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 sp² C network at N 鈮?10鈭?2. 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.