Visualizations of charge transfer for the model of poly(3,4-alkylenedioxythiophene)s in neutral and various oxidation states
文献类型：期刊论文
| 作者 | Xia, LX ; Li, DF ; Li, YQ ; Song, P ; Zhao, MY ; Ding, Y ; Li, YZ ; Ma, FC ; Liu, LW ; Sun, MT |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2012 |
| 卷号 | 2期号:33页码:12983 |
| 关键词 | DENSITY MOLECULES EXCITATIONS OLIGOMERS POLYMERS |
| ISSN号 | 2046-2069 |
| 通讯作者 | Xia, LX (reprint author), Liaoning Univ, Coll Chem, Shenyang 110036, Peoples R China. |
| 中文摘要 | The charge transfer mechanisms of the poly(3,4-alkylenedioxythiophene)s model in neutral and various oxidation states are theoretically investigated, which is stimulated by the recent experimental reports [C. Lin, et al., J. Am. Chem. Soc. 2011, 133, 11339.]. Due to the difference of charge distribution on different units at various oxidation states, the bond lengths of inter-units are significantly different. The properties of excitons and polarons in poly(3,4-alkylenedioxythiophene)s model in neutral and various oxidation states were revealed by quantum chemical calculations. In particular, simultaneous use of different correlation plots in atomic site representation and transition densities in real space representation reveals the electronic structure and spatial localization of the elementary excitations. Theoretical results state that the charge transfer mechanisms for neutral and oxidation states are significantly different. The theoretical results promote deeper understanding for the structural, optical and electronic properties of poly(3,4-alkylenedioxythiophene)s model, and will offer crucial hints for the rational design of novel transparent conductive poly(3,4-alkylenedioxythiophene)s and relative polymers. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [90923003, 21271095, 11274149]; Program of Shenyang Key Laboratory of Optoelectronic materials and technology [F12-254-1-00]; Program for Liaoning Excellent Talents in University, China [LR2012001]; Shenyang Natural Science Foundation, China [F12-265-4-00, F10-230-4-00]; Program for Shengyang Excellent Talents; Liaoning University 211-Projects of the third period; Natural Science Foundation of Liaoning Province, China [20111035, 20121032, 201102080]; Liaoning Provincial Department of Education Project [L20111003]; Fundamental Research Funds for the Central Universities [DL12BB19] |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/46561]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xia, LX,Li, DF,Li, YQ,et al. Visualizations of charge transfer for the model of poly(3,4-alkylenedioxythiophene)s in neutral and various oxidation states[J]. RSC ADVANCES,2012,2(33):12983. |
| APA | Xia, LX.,Li, DF.,Li, YQ.,Song, P.,Zhao, MY.,...&Sun, MT.(2012).Visualizations of charge transfer for the model of poly(3,4-alkylenedioxythiophene)s in neutral and various oxidation states.RSC ADVANCES,2(33),12983. |
| MLA | Xia, LX,et al."Visualizations of charge transfer for the model of poly(3,4-alkylenedioxythiophene)s in neutral and various oxidation states".RSC ADVANCES 2.33(2012):12983. |
入库方式： OAI收割
来源：物理研究所
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