Ab initio study of the magnetic properties and conductive properties of BEST2[Fe(CN)(5)NO]
Zou, WD; Liu, ZL; Yao, KL
Corresponding AuthorZou, WD(
AbstractWith 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.
Keywordmagnetic properties conductive properties ab initio method
Indexed BySCI
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000220867200003
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorZou, WD
Affiliation1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China
3.Xianning Teachers Coll, Dept Phys, Xianning 437005, Peoples R China
4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Zou, WD,Liu, ZL,Yao, KL. 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 Zou, WD,Liu, ZL,&Yao, KL.(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 Zou, WD,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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zou, WD]'s Articles
[Liu, ZL]'s Articles
[Yao, KL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zou, WD]'s Articles
[Liu, ZL]'s Articles
[Yao, KL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zou, WD]'s Articles
[Liu, ZL]'s Articles
[Yao, KL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.