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Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for the V(TCNE)(x) room-temperature molecular magnet
Carlegrim, E; Gao, B; Kanciurzewska, A; de Jong, MP; Wu, Z; Luo, Y; Fahlman, M; Wu Z(吴智)
2008
发表期刊PHYSICAL REVIEW B
卷号77期号:5页码:54420
通讯作者[Carlegrim, E. ; Kanciurzewska, A. ; Fahlman, M.] Linkoping Univ, Dept Sci & Technol ITN, S-60174 Norrkoping, Sweden ; [Gao, B. ; Luo, Y.] Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, SE-10691 Stockholm, Sweden ; [Gao, B. ; Wu, Z.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China ; [de Jong, M. P.] Linkoping Univ, Dept Phys Chem & Biol IFM, S-58183 Linkoping, Sweden
文章类型Article
摘要V(TCNE)(x), with TCNE=tetracyanoethylene and x similar to 2, is an organic-based molecular magnet with potential to be used in spintronic devices. With the aim of shedding light on the unoccupied frontier electronic structure of V(TCNE)(x) we have studied pristine TCNE and sodium-intercalated TCNE by near edge x-ray absorption fine structure (NEXAFS) spectroscopy as well as with theoretical calculations. Sodium-intercalated TCNE was used as a model system of the more complex V(TCNE)(x) and both experimental and theoretical results of the model compound have been used to interpret the NEXAFS spectra of V(TCNE)(x). By comparing the experimental and theoretical C K-edge of pristine TCNE, the contributions from the various carbon species (cyano and vinyl) could be disentangled. Upon fully sodium intercalation, TCNE is n doped with one electron per molecule and the features in the C and N K-edge spectra of pristine TCNE undergo strong modification caused by partially filling the TCNE lowest unoccupied molecular orbital (LUMO). When comparing the C and N K-edge NEXAFS spectra of fully sodium-doped TCNE with V(TCNE)(x), the spectra are similar except for broadening of the features which originates from structural disorder of the V(TCNE)(x) films. The combined results from the model system and V(TCNE)(x) suggest that the lowest unoccupied molecular orbital with density on the nitrogen atoms in V(TCNE)(x) has no significant hybridization with vanadium and is similar to the so-called singly occupied molecular orbital of the TCNE anion. This suggests that the LUMO of V(TCNE)(x) is TCNE(-) or vanadiumlike, in contrast to the frontier occupied electronic structure where the highest occupied molecular orbital is a hybridization between V(3d) and cyano carbons. The completely different nature of the unoccupied and occupied frontier electronic structure of the material will most likely affect both charge injection and transport properties of a spintronic device featuring V(TCNE)(x).
学科领域Physics
研究领域[WOS]Physics ; Physics
DOI10.1103/PhysRevB.77.054420
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语种英语
研究领域[WOS]Physics ; Physics
WOS类目Physics, Condensed Matter
WOS记录号WOS:000253764000062
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/240676
专题实验物理中心
作者单位中国科学院高能物理研究所
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Carlegrim, E,Gao, B,Kanciurzewska, A,et al. Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for the V(TCNE)(x) room-temperature molecular magnet[J]. PHYSICAL REVIEW B,2008,77(5):54420.
APA Carlegrim, E.,Gao, B.,Kanciurzewska, A.,de Jong, MP.,Wu, Z.,...&吴智.(2008).Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for the V(TCNE)(x) room-temperature molecular magnet.PHYSICAL REVIEW B,77(5),54420.
MLA Carlegrim, E,et al."Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for the V(TCNE)(x) room-temperature molecular magnet".PHYSICAL REVIEW B 77.5(2008):54420.
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