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.

引用

页数：4

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