Recent experiments have suggested a possibility of room-temperature ferromagnetism in graphite-like materials. We analyzed multiple spin states in asymmetric graphene molecules to find the mechanism responsible for ferromagnetism. First principle density functional theory was applied to calculate ground state spin density, energy, and atom position depending on each spin state. Molecules with dihydrogenated zigzag edges like C
64H
27, C
56H
24, C
64H
25, C
56H
22, and C
64H
23 indicated that the highest spin state in every molecule is the most stable having an energy difference of kT = 3000 K with the next spin state. In contrast, nitrogen substituted molecules like C
59N
5H
22, C
52N
4H
20, C
61N
3H
22, C
54N
2H
20, and C
63N
1H
22 demonstrated opposite results where the lowest spin state was the most stable. The magnetic stability of graphene molecules can be explained through three key factors depending on the edge specified localized spin state, the exchange interaction between parallel spins inside a molecule, and optimized atom position. We intend to apply these results to design carbon-based magnets, ultra high density information storage, and spintronic devices.
View full abstract