Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)
文献类型：期刊论文
| 作者 | Deng Chun-Mei1; Niu Ying-Li1; Peng Qian1; Shuai Zhi-Gang1,2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2010-04-01 |
| 卷号 | 26期号:4页码:1051-1058 |
| 关键词 | Density Functional Theory Group-14 Metalloles Vibration Correlation Function Optical Absorption Light Emission |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20100420 |
| 英文摘要 | Group-14 metalloles possess interesting optical properties and are promising molecules for light-emitting materials We present a theoretical study of the electronic structures and the optical spectra from silole to stannole to gain insight into their optical properties The optimized equilibrium geometries and the electronic and vibrational structures for the ground state (50) and the first singlet excited state (Si) were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively The optical absorption and emission spectra were calculated using the thermal vibration correlation function formalism. The lineshapes of the calculated optical absorption and emission spectra, especially the full width at half maximum for all the compounds at room temperature, were found to be in good agreement with the available experimental data. Low-frequency modes that are assigned to the rotation motion of free aromatic rings and the high-frequency modes related to the stretching vibration of carbon-carbon bonds contribute greatly to the optical features such as the bandwidth of the optical line-shapes |
| 语种 | 英语 |
| WOS记录号 | WOS:000276958400032 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/70599]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Peng Qian |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng Chun-Mei,Niu Ying-Li,Peng Qian,et al. Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)[J]. ACTA PHYSICO-CHIMICA SINICA,2010,26(4):1051-1058. |
| APA | Deng Chun-Mei,Niu Ying-Li,Peng Qian,&Shuai Zhi-Gang.(2010).Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn).ACTA PHYSICO-CHIMICA SINICA,26(4),1051-1058. |
| MLA | Deng Chun-Mei,et al."Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)".ACTA PHYSICO-CHIMICA SINICA 26.4(2010):1051-1058. |
入库方式： OAI收割
来源：化学研究所
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