石墨烯
过渡金属
化学气相沉积
材料科学
金属
催化作用
基质(水族馆)
电子能带结构
化学物理
密度泛函理论
纳米技术
化学工程
计算化学
凝聚态物理
化学
冶金
有机化学
地质学
工程类
物理
海洋学
作者
Kenji Toyoda,Katsuya Nozawa,Nozomu Matsukawa,Shigeo Yoshii
摘要
The nature of graphene/substrate interfaces needs to be understood to improve the crystalline quality of graphene films grown with chemical vapor deposition (CVD). We have theoretically investigated the potential-energy surface (PES) of graphene on catalyst transition-metal surfaces. The profile of PES highly depends on the type of underlying metals; the orders of the peak-to-valley (PV) values of PES are Cu < Ni < Co (3d), Pd < Rh < Ru (4d), and Pt < Ir < Os (5d). High PV values were found to be provided by metals with d-band close to the Dirac point of graphene. Our results indicate that the d-band of catalyst metals greatly influences the PES profile of graphene on the metals, which should be helpful for further understanding of the graphene/metal interfaces and its behavior in CVD growth process.
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