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タイトル: Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: A QM/MD study
著者: Jiao, Menggai
Li, Kai
Guan, Wei
Wang, Ying
Wu, Zhijian
Page, Alister
Morokuma, Keiji
著者名の別形: 諸熊, 奎治
発行日: 14-Jul-2015
出版者: Nature Publishing Group
誌名: Scientific Reports
巻: 5
論文番号: 12091
抄録: 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.
著作権等: 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/
URI: http://hdl.handle.net/2433/215751
DOI(出版社版): 10.1038/srep12091
PubMed ID: 26169042
出現コレクション:学術雑誌掲載論文等

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