Chemical origin of a graphene moiré overlayer on Ru(0001).
Chemical origin of a graphene moiré overlayer on Ru(0001).
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DOI：
10.1039/b801785a
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发表时间：
2008-06
期刊：
影响因子：
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通讯作者：
Bin Wang;M. Bocquet;M. Bocquet;S. Marchini;Sebastian Günther;J. Wintterlin
中科院分区：
文献类型：
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作者：
Bin Wang;M. Bocquet;M. Bocquet;S. Marchini;Sebastian Günther;J. Wintterlin
用大规模密度泛函理论(DFT)方法研究了Ru(0001)衬底上的外延石墨烯。计算结果与扫描隧道显微镜实验结果吻合较好。与目前的理解不同，我们表明所测量的波纹主要源于石墨烯薄片的几何屈曲，该几何屈曲是由与Ru载体交替的弱和强化学作用引起的。在强接触区域，发现了电荷转移，并在石墨烯中打开了相当大的带隙。
Epitaxial graphene on Ru(0001) was studied by means of large-scale density functional theory (DFT) calculations. The results agree well with scanning tunneling microscopy experiments. In contrast to the current understanding, we show that the measured corrugation originates mainly from a geometric buckling of the graphene sheet, induced by alternating weak and strong chemical interactions with the Ru support. In the strong contact regions, charge transfer is evidenced and the opening of a considerable band gap in the graphene is found.