Kaul Indu, Joshi Niharika, Ballav Nirmalya, Ghosh Prasenjit
†Department of Chemistry and ‡Department of Physics, Indian Institute of Science Education and Research, Pune-411021, India.
J Phys Chem Lett. 2012 Sep 20;3(18):2582-7. doi: 10.1021/jz3010283. Epub 2012 Sep 4.
Using ab initio density functional theory, we present a novel way of simultaneously enhancing the induced magnetic moment and opening up the band gap of a graphene sheet supported on ferromagnetic transition metal surface. Specifically, we have demonstrated that by simply hydrogenating graphene supported on ferromagnetic Co surface at saturation coverage, (i) there is a six-fold increase in the magnitude of the induced magnetic moment compared with the pristine graphene on the Co surface and (ii) for both the spin-up and the spin-down channels there is a band gap opening at the K-point of the Brillouin zone.
利用从头算密度泛函理论,我们提出了一种同时增强铁磁过渡金属表面支撑的石墨烯片的感应磁矩并打开其带隙的新方法。具体而言,我们已经证明,通过在饱和覆盖度下简单地氢化铁磁钴表面支撑的石墨烯,(i)与钴表面上的原始石墨烯相比,感应磁矩的大小增加了六倍;(ii)对于自旋向上和自旋向下通道,在布里渊区的K点都有带隙打开。