ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO

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	ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO
	K. L. Yao ; H. B. Tu ; W. Z. Wang
刊名	Communications in Theoretical Physics
	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	://WOS:000173213300016
公开日期	2012-04-14
内容类型	期刊论文
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.