Graphene on metals: A van der Waals density functional study
Graphene on metals: A van der Waals density functional study
复制标题
DOI：
10.1103/physrevb.81.081408
复制
发表时间：
2010-02-01
影响因子：
3.7
通讯作者：
Jacobsen, K. W.
中科院分区：
文献类型：
--
作者：
Vanin, M.;Mortensen, J. J.;Jacobsen, K. W.
我们使用密度泛函理论（DFT）和最近开发的范德华密度泛函（vdW-DF）来研究石墨烯在Co， Ni, Pd, Ag, Au, Cu， Pt和Al（111）表面的吸附。局部密度近似（LDA）预测Ni、Co和Pd的结合相对较强，与之相反，vdW-DF预测所有金属和金属-石墨烯距离在3.40- 3.72埃范围内的弱结合。在这些距离上，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的影响，特别是在K点没有打开带隙。
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 angstrom. 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.