Ab initio study of the magnetic properties and conductive properties of BEST2 Fe(CN)(5)NO

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	Ab initio study of the magnetic properties and conductive properties of BEST2 Fe(CN)(5)NO
	W. D. Zou ; Z. L. Liu ; K. L. Yao
刊名	Journal of Theoretical & Computational Chemistry
	2003
卷号	2 期号:3 页码:345-349
关键词	magnetic properties conductive properties ab initio method photochromic nitroprusside anion molecular-metals salts coexistence electrons complexes donors
ISSN号	0219-6336
中文摘要	With the help of the ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its magnetic property for a charge transfer compound of bis (ethylenediselena)tetrathiafulvalene (BEST) with [Fe(CN)(5)NO] anions are studied, where the exchange-correlation effects of electrons are accounted. The partial density of states and atomic spin magnetic moments are calculated and discussed. It is found that the pi-electron of the iron atom in the t(2g) orbital mainly provides the magnetism. Because of the hybridization between oxygen and nitrogen, unpaired electrons localized at the 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 anti ferromagnetic exchange interactions. We also found that the pi-electrons of the 2p-orbital of oxygen, the 2p-orbital of nitrogen, the t(2g)-orbital of iron, the 2p-orbital of selenium and the 2p-orbital of sulfur contribute to conductivity. These result reveal that the magnetism and conductivity are coexist in the titled compound. Our results are in good agreement with the experiment.
原文出处	://WOS:000220867200003
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/36222]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	W. D. Zou,Z. L. Liu,K. L. Yao. Ab initio study of the magnetic properties and conductive properties of BEST2 Fe(CN)(5)NO[J]. Journal of Theoretical & Computational Chemistry,2003,2(3):345-349.
APA	W. D. Zou,Z. L. Liu,&K. L. Yao.(2003).Ab initio study of the magnetic properties and conductive properties of BEST2 Fe(CN)(5)NO.Journal of Theoretical & Computational Chemistry,2(3),345-349.
MLA	W. D. Zou,et al."Ab initio study of the magnetic properties and conductive properties of BEST2 Fe(CN)(5)NO".Journal of Theoretical & Computational Chemistry 2.3(2003):345-349.