Nguyen Duy Khanh, Tran Ngoc Thanh Thuy, Nguyen Thanh Tien, Lin Ming-Fa
Department of Physics, National Cheng Kung University, Tainan, 701, Taiwan.
Hierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University, Tainan, 701, Taiwan.
Sci Rep. 2018 Dec 14;8(1):17859. doi: 10.1038/s41598-018-35627-6.
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for halogen(X: Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the atoms-dominated electronic band structures, spin arrangement/magnetic moment, spatial charge distribution, and orbital- and spin-projected density of states. Halogen adsorptions can create the non-magnetic, ferromagnetic or anti-ferromagnetic metals, being mainly determined by concentrations and edge structures. The number of holes per unit cell increases with the adatom concentrations. Furthermore, magnetism becomes nonmagnetic when the adatom concentration is beyond 60% adsorption. There are many low-lying spin-dependent van Hove singularities. The diversified properties are attributed to the significant X-C bonds, the strong X-X bonds, and the adatom- and edge-carbon-induced spin states.
利用第一性原理计算研究了卤素（X：Cl、Br、I、At）吸附的石墨烯纳米带的电学和磁学性质的显著变化。在原子主导的电子能带结构、自旋排列/磁矩、空间电荷分布以及轨道和自旋投影态密度中，丰富而独特的特征清晰地展现出来。卤素吸附可以产生非磁性、铁磁性或反铁磁性金属，这主要由浓度和边缘结构决定。每个晶胞中的空穴数随吸附原子浓度的增加而增加。此外，当吸附原子浓度超过60%时，磁性变为非磁性。存在许多低能自旋相关的范霍夫奇点。这些多样化的性质归因于显著的X-C键、强X-X键以及吸附原子和边缘碳诱导的自旋态。
