Magnetism of triangular nanoflakes with different compositions and edge terminations

Since the discovery of the giant magnetoresistance effect, extensive research has been devoted to finding new materials for spintronic devices. The hotly pursued nanostructure-based magnetic materials are potential candidates for such applications. Among them, graphene triangular nanoflakes (G-TNFs), due to their special magnetic configurations, can serve as building blocks for design of new C-based magnetic materials. This motivates the present study to systematically investigate how magnetism of the TNFs changes with their edge termination, composition, and atomic distribution. Using density functional theory, we show that the F-terminated G-TNFs have similar magnetic behavior to the H-terminated G-TNFs. Besides the edge terminations, partially hydrogenation of interior C atoms in the G-TNFs breaks the conjugate π orbitals and thus leads to extra net magnetic moment. The IV-group binary SiC-TNFs resemble the G-TNFs in magnetic properties, while the III–V group binary BN- and AlN-TNFs are different although they also have honeycomb structures. The different magnetic behaviors originate from the different occupations of p _z atomic orbitals and the resulting change of conjugate π molecular orbitals. This study provides physical insight on tuning the magnetic behavior of TNFs through controlling their composition, size, and edge termination.