Ziatdinov M, Lim H, Fujii S, Kusakabe K, Kiguchi M, Enoki T, Kim Y
Department of Chemistry, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551, Japan.
Surface and Interface Science Laboratory, RIKEN, Wako, Saitama 351-0198, Japan.
Phys Chem Chem Phys. 2017 Feb 15;19(7):5145-5154. doi: 10.1039/c6cp08352h.
The electronic and magnetic properties of chemically modified graphene armchair edges are studied using a combination of tight-binding calculations, first-principles modelling, and low temperature scanning tunneling microscopy (STM) experiments. The atomically resolved STM images of the hydrogen etched graphitic edges suggest the presence of localized states at the Fermi level for certain armchair edges. We demonstrate theoretically that the topological zero-energy edge mode may emerge at armchair boundaries with asymmetrical chemical termination of the two outermost atoms in the unit cell. We particularly focus our attention on armchair edges terminated by various combinations of the hydrogen (H, H) and methylene (CH) groups. The inclusion of the spin component in our calculations reveals the appearance of π-electron-based magnetism at the armchair edges under consideration.
通过结合紧束缚计算、第一性原理建模和低温扫描隧道显微镜（STM）实验，研究了化学修饰的石墨烯扶手椅边缘的电子和磁性特性。氢蚀刻石墨边缘的原子分辨STM图像表明，某些扶手椅边缘在费米能级处存在局域态。我们从理论上证明，在晶胞中两个最外层原子具有不对称化学终止的扶手椅边界处可能出现拓扑零能边缘模式。我们特别关注由氢（H，H）和亚甲基（CH）基团的各种组合终止的扶手椅边缘。在我们的计算中纳入自旋分量，揭示了所考虑的扶手椅边缘处基于π电子的磁性的出现。
