范德瓦尔斯力
石墨烯
密度泛函理论
结合能
局部密度近似
材料科学
吸附
金属
带隙
凝聚态物理
计算化学
化学物理
分子物理学
纳米技术
化学
原子物理学
物理
物理化学
分子
量子力学
冶金
作者
Marco Vanin,Jens Jørgen Mortensen,André K. Kelkkanen,J. M. García‐Lastra,Kristian S. Thygesen,Karsten W. Jacobsen
标识
DOI:10.1103/physrevb.81.081408
摘要
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni,Co, and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range $3.40--3.72\text{ }\text{\AA{}}$. At these distances the graphene band structure as calculated with DFT and the many-body ${G}_{0}{W}_{0}$ method is basically unaffected by the substrate, in particular there is no opening of a band gap at the $K$ point.
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