Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871, China.
Phys Chem Chem Phys. 2012 Feb 14;14(6):2065-9. doi: 10.1039/c2cp22997h. Epub 2012 Jan 10.
Triangular graphene nanoflakes (TGFs), due to their novel magnetic configurations, can serve as building blocks to design new magnetic materials. Based on spin polarized density functional theory, we show that the two dimensional (2D) structures composed of zigzag-edged TGFs linked by 1,3,5-benzenetriyl units (TGF(N)-C(6)H(3)) are ferromagnetic. Their magnetic moments can be tuned by changing the size and edge termination of TGFs, namely magnetic moments increase linearly with the size of TGFs, and double hydrogenation of the edge carbon atoms can significantly enhance stability of the ferromagnetic states. The dynamic stability of the assembled 2D structures is further confirmed by frequency calculations. The characteristic breathing mode is identified where the frequency changes with the inverse square root of the TGFs width, which can be used to identify the size of TGF(N)-C(6)H(3) in Raman experiments. This study provides new pathways to assemble 2D ferromagnetic carbon materials.
三角石墨烯纳米片(TGFs)由于其新颖的磁构型,可以作为设计新型磁性材料的构建块。基于自旋极化密度泛函理论,我们表明由锯齿形边缘 TGFs 通过 1,3,5-苯三甲酰基单元(TGF(N)-C(6)H(3))连接而成的二维(2D)结构是铁磁的。它们的磁矩可以通过改变 TGFs 的大小和边缘终止来调节,即磁矩与 TGFs 的大小呈线性增加,并且边缘碳原子的双氢化可以显著增强铁磁态的稳定性。通过频率计算进一步证实了组装的 2D 结构的动态稳定性。特征呼吸模式被识别出来,其中频率随 TGFs 宽度的倒数变化,可以用于在拉曼实验中识别 TGF(N)-C(6)H(3)的大小。这项研究为组装 2D 铁磁碳材料提供了新途径。