ICCAS OpenIR
Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn)
Deng Chun-Mei1; Niu Ying-Li1; Peng Qian1; Shuai Zhi-Gang1,2
2010-04-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume26Issue:4Pages:1051-1058
AbstractGroup-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
KeywordDensity Functional Theory Group-14 Metalloles Vibration Correlation Function Optical Absorption Light Emission
DOI10.3866/PKU.WHXB20100420
Indexed BySCI
Language英语
WOS IDWOS:000276958400032
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/70600
Collection中国科学院化学研究所
Corresponding AuthorPeng Qian
Affiliation1.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
Recommended Citation
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.
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