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Influence of interface interaction on the moiré superstructures of graphene on transition-metal substrates

机译：界面相互作用对过渡金属基体上石墨烯的莫尔条纹上层结构的影响

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摘要

The formation of moiré superstructures between graphene and its underlying substrate has attracted significant attention because it significantly influences the morphology and properties of graphene. Through the density functional theory (DFT) calculations conducted on graphene/Re(0001) and graphene/Ir(111) moiré superstructures, we found that in contrast to the strain-driven moiré superstructure of graphene on weak van der Waals interacting Ir(111) substrate, the interfacial interaction dominates in the moiré superstructure of graphene on the covalently interacting Re(0001) substrate. A large strain is exerted on graphene to facilitate the interfacial interaction between graphene and Re(0001) substrate, which markedly reduces the interfacial interaction energy and stabilizes the graphene/Re(0001) moiré superstructure. The strong covalent interaction between graphene and Re(0001) substrate is closely related to the hybridization between C 2pz orbital and Re 5dz2 orbital, which is absent in the weak van der Waals interacting graphene/Ir(111) moiré superstructure.
机译：石墨烯及其下层基材之间的莫尔条纹超结构的形成已引起人们的极大关注，因为它极大地影响了石墨烯的形态和性能。通过对石墨烯/ Re（0001）和石墨烯/ Ir（111）的莫尔上层结构进行密度泛函理论（DFT）计算，我们发现与弱范德华相互作用的Ir（111）上的石墨烯的应变驱动莫尔上层结构不同在底物上，界面相互作用在共价相互作用的Re（0001）底物上的石墨烯的莫尔超结构中占主导地位。在石墨烯上施加很大的应变，以促进石墨烯与Re（0001）基底之间的界面相互作用，这显着降低了界面相互作用能并稳定了石墨烯/ Re（0001）的莫尔层上层结构。石墨烯和Re（0001）底物之间的强共价相互作用与C 2p z 轨道与Re 5d 轨道之间的杂交密切相关 z 2 轨道，在稀有范德华相互作用的石墨烯/ Ir（ 111）莫尔上层建筑。

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