Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model
Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model
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DOI：
10.1016/j.carbon.2017.08.077
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发表时间：
2017-11
期刊：
影响因子：
10.9
通讯作者：
Matthew S. Christian;A. Otero-de-la-Roza;E. Johnson
中科院分区：
文献类型：
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作者：
Matthew S. Christian;A. Otero-de-la-Roza;E. Johnson
石墨烯具有独特的电子结构和优异的摩擦学性能。一种很有前途的石墨烯生产方法是在金属衬底上沉积汽化的碳，这也可以通过电荷转移来修饰石墨烯的电子结构。在这项工作中，石墨烯在七种金属（Al, Cu, Ag, Au, Ni， Pd和Pt）（111）表面的吸附使用密度泛函理论和交换空穴偶极矩（XDM）色散校正进行了计算研究。考虑两种不同的石墨烯-金属取向，对应于石墨烯层的0°和30°相对旋转，以研究晶格失配如何影响吸附。我们的研究结果比其他色散校正密度泛函更接近地再现了随机相近似的参考数据，证实了XDM是一种很好的表面化学方法。石墨烯的旋转取向强烈影响其与衬底的相互作用。石墨烯与金属晶格对齐有一个能量驱动，特别是对于Pd和Pt，这导致了多种莫尔条纹的形成，与实验观察一致。
Graphene has a unique electronic structure and excellent tribological properties. A promising method for graphene production involves depositing vaporized carbon on metal substrates, which can also be used to modify graphene's electronic structure through charge transfer. In this work, graphene adsorption on the (111) surface of seven metals (Al, Cu, Ag, Au, Ni, Pd, and Pt) is investigated computationally using density-functional theory with the exchange-hole dipole moment (XDM) dispersion correction. Two distinct graphene-metal orientations, corresponding to 0∘ and 3 0∘ relative rotation of the graphene layer, are considered to investigate how lattice mismatch affects adsorption. Our results reproduce reference data from the random-phase approximation more closely than other dispersion-corrected density functionals, confirming that XDM is an excellent method for surface chemistry. The rotational orientation of graphene is found to strongly affect its interaction with the substrate. There is an energetic drive for graphene to align with the metal lattice, particularly for Pd and Pt, which causes the formation of multiple Moiré patterns, in agreement with experimental observations.