Molecular electronic states in charge transfer complex studied by x-ray absorption spectroscopy

被引：1
|
作者：
Takahashi, Y. [1 ,2 ]
Nakao, H. [1 ,2 ]
Kumai, R. [1 ,2 ,3 ]
Ishibashi, S. [2 ,4 ]
Horiuchi, S. [2 ,3 ]
Kohyama, M. [5 ]
Kobayashi, K. [1 ]
Yamasaki, Y. [1 ]
Okamoto, J. [1 ]
Sudayama, T. [1 ]
Murakami, Y. [1 ]
Tokura, Y. [6 ,7 ]
机构：
[1] High Energy Accelerator Res Org KEK, Inst Mat Struct Sci, Condensed Matter Res Ctr, Tsukuba, Ibaraki 3050801, Japan
[2] JST, CREST, Tokyo 1020076, Japan
[3] Natl Inst Adv Ind Sci & Technol, Flexible Elect Res Ctr FLEC, Tsukuba, Ibaraki 3058562, Japan
[4] Res Inst Computat Sci RICS, AIST, Tsukuba, Ibaraki 3058568, Japan
[5] Res Inst Ubiquitous Energy Devices UBIQEN, AIST, Osaka 5638577, Japan
[6] Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan
[7] RIKEN Ctr Emergent Matter Sci CEMS, Wako, Saitama 3510198, Japan
来源：
1ST CONFERENCE ON LIGHT AND PARTICLE BEAMS IN MATERIALS SCIENCE 2013 (LPBMS2013) | 2014年 / 502卷
基金：
日本科学技术振兴机构; 日本学术振兴会;
关键词：
D O I：
10.1088/1742-6596/502/1/012036
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic states of tetrathiafulvalene (TTF: TTF = C6H4S4) molecule in organic ferroelectric TTF-p-bromanil (TTF-BA: BA = C6Br4O2) and TTF crystals have been investigated by x-ray absorption spectroscopy (XAS) measurement at S K-edge. We elucidated that the peak structure at 2470.5 eV directly reflects the existence of hole in the highest occupied molecular orbital (HOMO) state of the TTF molecule in TTF-BA; that is consistent with the ionic TTF molecule (TTF+). The XAS of TTF-BA was evaluated on the basis of first-principles calculations, and the calculated spectra reproduce well the shape of experimental spectrum and the peak energy of the HOMO state.
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页数：4
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