中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Ab initio study of the magnetic properties and conductive properties of BEST2[Fe(CN)(5)NO]

文献类型:期刊论文

作者Zou, WD; Liu, ZL; Yao, KL
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
出版日期2003-09-01
卷号2期号:3页码:345-349
关键词magnetic properties conductive properties ab initio method
ISSN号0219-6336
通讯作者Zou, WD(zouwd@yahoo.com.cn)
英文摘要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.
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000220867200003
出版者WORLD SCIENTIFIC PUBL CO PTE LTD
源URL[http://ir.imr.ac.cn/handle/321006/117123]  
专题金属研究所_中国科学院金属研究所
通讯作者Zou, WD
作者单位1.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
推荐引用方式
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.

入库方式: OAI收割

来源:金属研究所

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。