材料期刊网

The possible ferromagnetic ground state of pi-conjugated alternant hydrocarbon chains with unequal number of atoms on two sublattices is studied by the peierls-Hubbard model. Allowing for full lattice relaxation, a set of self-consistent iterative equations are established to study this system. The stabilities of the possible ferromagnetic ground states with respect to two kinds of unsymmetric site energies are also studied. We find that the ground state of the system is a stable ferromagnetic state as a result of the topological structure of the network and the electron-electron interaction. And the unsymmetric site energies, induced by substitutions, will severely weaken the stability of the ferromagnetic ground state.