Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study
文献类型：期刊论文
| 作者 | Jiao,Menggai; Li,Kai; Guan,Wei; Wang,Ying; Wu,Zhijian; Page,Alister; Morokuma,Keiji |
| 刊名 | scientific reports
 |
| 出版日期 | 2015 |
| 卷号 | 5页码:12091 |
| 关键词 | CHEMICAL-VAPOR-DEPOSITION MOLECULAR-DYNAMICS NICKEL CARBIDE LARGE-AREA EPITAXIAL GRAPHENE LAYER GRAPHENE METAL-SURFACES HIGH-QUALITY DFTB METHOD STEP-EDGE |
| 通讯作者 | wang,y |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000357863600001 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/64850]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Jiao,Menggai,Li,Kai,Guan,Wei,et al. Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study[J]. scientific reports,2015,5:12091. |
| APA | Jiao,Menggai.,Li,Kai.,Guan,Wei.,Wang,Ying.,Wu,Zhijian.,...&Morokuma,Keiji.(2015).Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.scientific reports,5,12091. |
| MLA | Jiao,Menggai,et al."Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study".scientific reports 5(2015):12091. |
入库方式： OAI收割
来源：长春应用化学研究所
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