Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
文献类型：期刊论文
| 作者 | Chen, Li Ping; Yi, Yuanping; Li, Qikai; Shuai, Zhigang; Yang, Ke; Feng, Dong Lai |
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2007-08-01 |
| 卷号 | 157期号:16-17页码:670-677 |
| 关键词 | Py-so Inelastic X-ray Scattering Spectrum Frenkel Exciton Model |
| ISSN号 | 0379-6779 |
| DOI | 10.1016/j.synthmet.2007.07.003 |
| 英文摘要 | Inelastic X-ray scattering (IXS) spectrum provides a powerful tool to investigate the electronic structure of organic materials, in complimentary to the conventional optical spectra. Starting from a single molecule, then a dimer, and finally a cluster of molecular aggregate, we developed a Frenkel exciton model to describe the IXS process based on the quantum chemical calculations for the molecular excitations in the organic crystal of open-ring photomerocyanine form of spirooxazine (Py-SO). It is shown that the quantum chemical calculation combined with Frenkel exciton model can well describe the experimental measurements in terms of (i) the overall features of the IXS spectra from 2 to 10 eV, (ii) the dispersion behavior of the lowest exciton band, and (iii) the momentum-transfer dependence of the peak intensity. The roles of molecular excited state and the intermolecular interactions have been discussed for the IXS spectra. (c) 2007 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000251463700011 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61715]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, BNLMS, Beijing 100080, Peoples R China 2.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Li Ping,Yi, Yuanping,Li, Qikai,et al. Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions[J]. SYNTHETIC METALS,2007,157(16-17):670-677. |
| APA | Chen, Li Ping,Yi, Yuanping,Li, Qikai,Shuai, Zhigang,Yang, Ke,&Feng, Dong Lai.(2007).Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions.SYNTHETIC METALS,157(16-17),670-677. |
| MLA | Chen, Li Ping,et al."Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions".SYNTHETIC METALS 157.16-17(2007):670-677. |
入库方式： OAI收割
来源：化学研究所
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