ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO
文献类型：期刊论文
| 作者 | K. L. Yao ; H. B. Tu ; W. Z. Wang |
| 刊名 | Communications in Theoretical Physics
 |
| 出版日期 | 2001 |
| 卷号 | 36期号:6页码:729-732 |
| 关键词 | molecular conductor electronic band structure magnet charge-transfer salts donors model approximations systems anions ru |
| ISSN号 | 0253-6102 |
| 中文摘要 | In this paper the ab initio study using pseudopotential plane wave method with the local spin density functional approximation is presented for the molecular conductor (BEDSe-TTF)(2)[Fe(CN)(5)NO]. The mean electronic density distributions are obtained, and we find that the extended pi orbital of the selenium does not affect the properties of material as assumed in other papers and the "side-by-side" type S...S interaction is the primary interaction between donors. From band structure calculations we analyze the influence of the NO groups on the electronic structure and magnetic properties of molecule. It is shown that the itinerant electrons important to electronic properties in these types of hybrids are delocalized electrons contributed by NO groups, instead of by the 3d electrons of Fe. Additionally, we have found that the localized magnetic moment is also contributed by the NO groups in this molecular conductor. From total energy calculations the molecular structure with the lowest energy is found due to the interaction between split spins, and the particular positions of the NO groups are obtained. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36879]  |
| 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 | K. L. Yao,H. B. Tu,W. Z. Wang. ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO[J]. Communications in Theoretical Physics,2001,36(6):729-732. |
| APA | K. L. Yao,H. B. Tu,&W. Z. Wang.(2001).ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO.Communications in Theoretical Physics,36(6),729-732. |
| MLA | K. L. Yao,et al."ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO".Communications in Theoretical Physics 36.6(2001):729-732. |
入库方式： OAI收割
来源：金属研究所
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