ABSTRACT
Ab initio calculations have been performed to study the magnetic and half metallic properties in the pure organic materials: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro- lH-3-oxoimidazol-l-oxyl. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. The calculations revealed that the unpaired electrons in this compound are localized in a molecular orbital constituted primarily of π*(NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radicals. It is predicted that this compound is half-metallic magnetism. It is also found that there exists ferromagnetic intermolecular interaction in the compound.
