First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl

Abstract

With the help of ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its ferromagnetic intermolecular interactions for 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl are studied, where the exchange-correlation effects of electrons are accounted for. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. It is found 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 also found that there exists ferromagnetic intermolecular interaction in the compound. © 2003 Elsevier Science B.V. All rights reserved.