Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density
文献类型：期刊论文
| 作者 | Jiao,Menggai ; Qian,Hujun ; Page,A ; Li,Kai ; Wang,Ying ; Wu,Zhijian ; Irle,Stephan ; Morokuma ; Morokuma,Keiji |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2014 |
| 卷号 | 118期号:20页码:11078-11084 |
| 关键词 | CHEMICAL-VAPOR-DEPOSITION SINGLE-LAYER GRAPHENE LARGE-AREA HIGH-QUALITY NANOTUBE NUCLEATION EPITAXIAL GRAPHENE MOLECULAR-DYNAMICS BILAYER GRAPHENE PHASE-TRANSITION METAL-SURFACES |
| 通讯作者 | page,a |
| 英文摘要 | the mechanism and kinetics of graphene formation from amorphous nickel carbides have been investigated employing quantum chemical molecular dynamics (qm/md) simulations. amorphous ni3c, ni2c, and nic were employed to elucidate the role of the subsurface carbon density (rho(c)) on graphene formation. in each case, the nickel carbide phase underwent rapid carbon precipitation, resulting in a segregated nickel-carbon structure. the kinetics of graphene formation was most favorable for high carbon densities. at low rho(c), i.e., ni3c and ni2c, there was a tendency for the formation of a number of small carbon fragments that failed to coalesce due to their inability to diffuse over the nickel surface. graphene formation was only observed in the presence of high carbon densities that were relatively localized. these simulations, therefore, suggest that graphene nucleation is not immediately related to the presence of catalyst carbide phases. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-10-27 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/56194]  |
| 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,Qian,Hujun,Page,A,et al. Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density[J]. journal of physical chemistry c,2014,118(20):11078-11084. |
| APA | Jiao,Menggai.,Qian,Hujun.,Page,A.,Li,Kai.,Wang,Ying.,...&Morokuma,Keiji.(2014).Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density.journal of physical chemistry c,118(20),11078-11084. |
| MLA | Jiao,Menggai,et al."Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density".journal of physical chemistry c 118.20(2014):11078-11084. |
入库方式： OAI收割
来源：长春应用化学研究所
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