Issue 64, 2012
From the journal:

Chemical Communications

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge†

Hai-Bei Li,‡a   Alister J. Page,‡a   Ying Wang,b   Stephan Irle*b  and  Keiji Morokuma*ac  

* Corresponding authors

a Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan

b Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan
E-mail: sirle@chem.nagoya-u.ac.jp

c Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, USA
E-mail: keiji.morokuma@emory.edu

Abstract

Graphene nucleation on Ni(111) has been modeled using QM/MD simulations. We demonstrate that graphene precursor nucleation can occur underneath the catalyst surface. In addition, a Ni(111) step-edge is not a static structure, as is often assumed; it is instead highly malleable, being deformed and subsequently healed during graphene nucleation.

Graphical abstract: Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

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Article information

DOI
https://doi.org/10.1039/C2CC32995F
Article type
Communication
Submitted
26 Apr 2012
Accepted
20 Jun 2012
First published
21 Jun 2012

Chem. Commun., 2012,48, 7937-7939

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Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

H. Li, A. J. Page, Y. Wang, S. Irle and K. Morokuma, Chem. Commun., 2012, 48, 7937 DOI: 10.1039/C2CC32995F

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