Ab initio studies of ferromagnetic properties of a nitronyl nitroxide radical and a nucleoside with pi-conjugated nitroxide spin label

作者：Zhu L^*; Yao K L; Liu Z L

来源：Applied Physics Letters, 2007, 90(18): 182502.

DOI：10.1063/1.2732830

Full potential linearized augmented plane-wave calculations have been performed to study the electronic band structure and the ferromagnetic (FM) properties of the organic radical 2-(4,5,6,7-tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl and a nucleoside with pi-conjugated nitroxide spin label. The calculation reveals that the origin of the ferromagnetic properties of these two compounds all come from the spin polarization effect. It is found that the unpaired electrons in these two compounds are localized in a molecular orbital constituting primarily of pi*(NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radical.

• 出版日期2007-4-30
• 单位华中科技大学