中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
ab initio studies on molecular conductor (BEDSe-TTF)(2)[Fe(CN)(5)NO]

文献类型:期刊论文

作者Yao, KL; Tu, HB; Wang, WZ
刊名COMMUNICATIONS IN THEORETICAL PHYSICS
出版日期2001-12-15
卷号36期号:6页码:729-732
关键词molecular conductor electronic band structure magnet
ISSN号0253-6102
通讯作者Yao, KL()
英文摘要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.
WOS研究方向Physics
语种英语
WOS记录号WOS:000173213300016
出版者INT ACADEMIC PUBL
源URL[http://ir.imr.ac.cn/handle/321006/111633]  
专题金属研究所_中国科学院金属研究所
通讯作者Yao, KL
作者单位1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
3.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China
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GB/T 7714
Yao, KL,Tu, HB,Wang, WZ. ab initio studies on molecular conductor (BEDSe-TTF)(2)[Fe(CN)(5)NO][J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2001,36(6):729-732.
APA Yao, KL,Tu, HB,&Wang, WZ.(2001).ab initio studies on molecular conductor (BEDSe-TTF)(2)[Fe(CN)(5)NO].COMMUNICATIONS IN THEORETICAL PHYSICS,36(6),729-732.
MLA Yao, KL,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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