| Ab initio study of the magnetic properties and conductive properties of BEST2[Fe(CN)(5)NO] | |
| Zou, WD; Liu, ZL; Yao, KL | |
| Corresponding Author | Zou, WD(zouwd@yahoo.com.cn) |
| 2003-09-01 | |
| Source Publication | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| ISSN | 0219-6336 |
| Volume | 2Issue:3Pages:345-349 |
| Abstract | 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. |
| Keyword | magnetic properties conductive properties ab initio method |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000220867200003 |
| Publisher | WORLD SCIENTIFIC PUBL CO PTE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/117124 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zou, WD |
| Affiliation | 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 |
| 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. |
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