The electronic structure and the ferromagnetic intermolecular interactions in the crystal of a diphenyl nitroxide derivative

Abstract

Based on the generalized gradient approximation, full potential linearized augmented plane-wave calculations have been performed to study the electronic band structure and the ferromagnetic (FM) interactions of the 9,9-dipropyl-9,10-dihydroacridin-10-yloxyl (DPAO) organic radical. The total and partial density of states and the atomic spin magnetic moments are calculated and discussed. It is found that the unpaired electrons in this radical are localized in a molecular orbital constituted primarily of the π* (NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radical, with little contributions from other C atoms. The origin of FM interactions is also studied in detail.

Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant Nos. 10574047, 10574048 and 20490210. It was also supported by National 973 project under grant No. 2006CB921605.