Department of Chemistry, University of Antwerp, Research group PLASMANT, Universiteitsplein 1, 2610 Antwerp, Belgium.
Nanoscale. 2013 Aug 21;5(16):7250-5. doi: 10.1039/c3nr00153a. Epub 2013 May 22.
We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined deposition-segregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
我们研究了在远离平衡的高前体通量条件下，不同衬底温度下镍表面单层石墨烯形成的理论可能性，采用了最先进的混合反应分子动力学/均匀接受力偏压蒙特卡罗模拟。预测在这些条件下，镍基底上可能通过沉积-分离的综合机制形成类似单层石墨烯的薄膜，而不是像通常观察到的高碳溶解度金属那样通过纯表面偏析来形成。在 900 K 及以上温度下，可以获得几乎连续的石墨烯层。这些模拟表明，在高通量条件下，镍上单层石墨烯的沉积在理论上是可能的。
