Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations
文献类型：期刊论文
| 作者 | Wang, Ying ; Page, Alister J. ; Li, Hai-Bei ; Qian,Hu-Jun ; Jiao,Meng-gai ; Wu,Zhi-Jian ; Morokuma,Keiji ; Irle,Stephan |
| 刊名 | nanoscale
 |
| 出版日期 | 2014 |
| 卷号 | 6期号:1页码:140-144 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATIONS CARBON CLUSTERS METAL-SURFACES GROWTH NI(111) 1ST-PRINCIPLES SUBSURFACE PRECURSORS MECHANISM CARBIDE |
| ISSN号 | 2040-3364 |
| 通讯作者 | morokuma,k |
| 中文摘要 | quantum chemical molecular dynamics simulations of graphene nucleation on the ni(111) surface show that graphene creates its own step-edge as it forms. this "step-edge self-assembly" is driven by the formation of thermodynamically favorable ni-c sigma-bonds at the graphene edge. this dynamic aspect of the ni(111) catalyst is in contrast to the commonly accepted view that graphene nucleates on a pre-existing, static catalyst step-edge. simulations also show that, simply by manipulating the subsurface carbon density, preferential formation of single-layer graphene instead of multi-layer graphene can be achieved on nickel catalysts. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000328673000010 |
| 公开日期 | 2015-03-26 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50696]  |
| 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 | Wang, Ying,Page, Alister J.,Li, Hai-Bei,et al. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations[J]. nanoscale,2014,6(1):140-144. |
| APA | Wang, Ying.,Page, Alister J..,Li, Hai-Bei.,Qian,Hu-Jun.,Jiao,Meng-gai.,...&Irle,Stephan.(2014).Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.nanoscale,6(1),140-144. |
| MLA | Wang, Ying,et al."Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations".nanoscale 6.1(2014):140-144. |
入库方式： OAI收割
来源：长春应用化学研究所
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