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arXiv 0912.3078cond-mat.mes-hall
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金属上石墨烯的范德华密度泛函研究

Graphene on metals: a Van der Waals density functional study

M. Vanin, J. J. Mortensen, A. K. Kelkkanen, J. M. Garcia-Lastra, K. S. Thygesen, K. W. Jacobsen

摘要:

我们采用密度泛函理论(DFT)和最近发展的vanderWaals密度泛函(vdW-DF)研究了石墨烯在Al,Cu,Ag,Au,Pt,Pd,Co和Ni(111)表面的吸附。与预测Ni、Co和Pd的相对强结合的局域密度近似(LDA)不同,vdW-DF预测所有金属和金属-石墨烯距离在3.40-3.72 nm范围内的弱结合。在这些距离处,如用DFT和多体G $_0$ W $_0$方法计算的石墨烯能带结构基本上不受衬底影响,特别是在$K$点处不存在带隙的开口。

英文摘要:

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast 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 Å. At these distances the graphene bandstructure 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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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