电荷转移盐BEST_2[Fe(CN)_5NO]电磁性质的研究

Abinitio Study of Magnetic Properties and Conductive Properties of BEST2[Fe(CN)5NO]

本文采用从头计算方法并利用GGA近似,研究了电荷转移盐BEST_2[Fe(CN)_5NO]的电磁性质。理论计算的结果显示该电荷转移盐具有磁性和电导共存的性质。我们发现氧的2p轨道、氮的2p轨道、铁原子的t_(2g)轨道、硒的2p轨道和硫的2p轨道的π电子提供了电导的性质,而磁性主要来源于配位体[Fe(CN)_5NO]^(2-)阴离子,铁原子t_(2g)轨道上的π电子、氰基基团、局域在氮氧自由基上的未成对的电子提供了磁性。我们的理论结果与实验十分相符。

Using abinitio method of the full potential linearized augmented -plan-wave, electronic band structure and its magnetic property for a charge transfer compound of bis (ethylenediselena)- tetrathiaful-valene(BEST) with [Fe(CN)5NO] anions are studied, where the exchange-correlation effects of electrons are accounted. It is found that the π electrons of iron atom in t2g orbit mainly provide the magnetism. Because of the hybridization between oxygen and nitrogen, unpaired electrons localized at nitric oxide radical contribute the magnetism to the compound. In particular, the calculations of spin magnetic moments reveal that the spin population (spin up and down) of C/Se/S altered in the organic donors, which may lead to antiferromag-netic exchange interactions. We also found that the π electrons of the 2p -orbit of oxygen, the 2p -orbit of nitrogen, the t2g -orbit of iron atom, the 2p-orbit of selenium and the 2p-orbit of sulfur give the contributions to conductivity. These results reveal that the magnetism and conductivity coexist in the titled compound.