Wang B, Bocquet M-L, Marchini S, Günther S, Wintterlin J
Université de Lyon, Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, CNRS, F69007, Lyon, France.
Phys Chem Chem Phys. 2008 Jun 28;10(24):3530-4. doi: 10.1039/b801785a. Epub 2008 Apr 16.
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.
通过大规模密度泛函理论（DFT）计算研究了Ru(0001)上的外延石墨烯。结果与扫描隧道显微镜实验结果吻合良好。与当前的认识相反，我们表明，所测量的波纹主要源于石墨烯片的几何屈曲，这是由与Ru载体的强弱交替化学相互作用引起的。在强接触区域，有电荷转移的证据，并且发现石墨烯中出现了相当大的带隙。
