Electronic and Magnetic Properties of the p-NPNN

In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radicalp-NPNN by employing density-functional theory with generalized gradient approximation (GGA) and local-spin density approximation (LSDA).The density of states, the total energy, and the spin magnetic momentare calculated. The calculations reveal that the δ-phase of p-NPNNhas a stable ferromagnetic ground state. It is found that an unpairedelectron in this compound is localized in a single occupied molecularorbital (SOMO) constituted primarily of π^*(NO) orbitals, and themain contribution of the spin magnetic moment comes from the π^*(NO)orbitals. By comparison, we find that the GGA is more suitable to describefree radical systems than LSDA.