Ferromagnetic Interactions in Non-Kekule Polymers. II
Ferromagnetic interactions in two-dimensional non-Kekulé polymers were theoretically analyzed under periodic boundary conditions. We constructed two-dimensional Wannier functions in the non-bonding crystal orbitals (NBCOs), and PNBCO (product of NBCO) were their products. Ferromagnetic interactions were attributed to anti-parallel-spin instabilities in PNBCO, similar to one-dimensional non-Kekulé polymers. The instabilities consisted of on-site terms and through-space terms. The former resulted from the squared amplitude of the same atomic site in PNBCO, and the latter resulted from antibonding-through-space interactions between second-nearest-neighbor carbon atomic sites in PNBCO.
- Bulletin of the Chemical Society of Japan
Bulletin of the Chemical Society of Japan 81(4), 460-468, 2008-04-15
The Chemical Society of Japan