We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree-Fock (HF) methods with Møller-Plesset (MP) correlation energy correction at different levels. Anthracene (C 14H10) and phenalenyl (C13H9), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C14H10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C13H9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges.
- First-principle calculations
- Molecular magnetism
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry