- Title
- Crystalline Ni₃C as both carbon source and catalyst for graphene nucleation: a QM/MD study
- Creator
- Jiao, Menggai; Li, Kai; Guan, Wei; Wang, Ying; Wu, Zhijian; Page, Alister; Morokuma, Keiji
- Relation
- ARC.DP140102894 http://purl.org/au-research/grants/arc/DP140102894
- Relation
- Scientific Reports Vol. 5, p. 12091-12091
- Publisher Link
- http://dx.doi.org/10.1038/srep12091
- Publisher
- Nature Publishing Group
- Resource Type
- journal article
- Date
- 2015
- Description
- Graphene nucleation from crystalline Ni₃C has been investigated using quantum chemical molecular dynamics (QM/MD) simulations based on the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. It was observed that the lattice of Ni₃C was quickly relaxed upon thermal annealing at high temperature, resulting in an amorphous Ni₃C catalyst structure. With the aid of the mobile nickel atoms, inner layer carbon atoms precipitated rapidly out of the surface and then formed polyyne chains and Y-junctions. The frequent sinusoidal-like vibration of the branched carbon configurations led to the formation of nascent graphene precursors. In light of the rapid decomposition of the crystalline Ni₃C, it is proposed that the crystalline Ni₃C is unlikely to be a reaction intermediate in the CVD-growth of graphene at high temperatures. However, results present here indicate that Ni₃C films can be employed as precursors in the synthesis of graphene with exciting possibility.
- Subject
- crystalline Ni₃C; graphene nucleation; quantum chemical molecular dynamics; self-consistent-charge density-functional tight-binding method
- Identifier
- http://hdl.handle.net/1959.13/1331312
- Identifier
- uon:26596
- Identifier
- ISSN:2045-2322
- Rights
- This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
- Language
- eng
- Full Text
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