作者：Hui Xie, Wen-Cai Lu*, Wei Zhang, Peng-Hua Qin, C. Z. Wang, K. M. Ho
关键字：Triangular graphene nanoflakes, Density functional theory
论文来源：期刊
具体来源：Chemical Physics Letters
发表时间：2013年
Triangular graphene nanoflakes (GNFs) embedded in fluorinated graphene are systematically investigated using first-principles density functional theory (DFT) calculations. The electronic and magnetic properties of such nanoflakes depend sensitively on the topology (armchair or zigzag) and the length of the edge of nanofakes. All embedded armchair triangular GNFs are semiconducting with size-dependent band gaps. The embedded zigzag triangular GNFs are magnetic with a ferrimagnetic ground state due to topological frustration of the π bonds. The magnetic moment scales linear with the size of the triangular GNF.