Direct visualization of the charge transfer in conjugated polymers  

作　　者：LI Yan LI YuanZuo DONG Bin YANG ZhiLin 

机构地区：[1]Department of Physics,Xiamen University,Xiamen 361005,China [2]Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2011年第6期1119-1123,共5页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos.11074210 and 20703032);the National Basic Research Project of China (Grant No.2009CB930703)

摘　　要：Ion-induced charge-transfer states in conjugated polyelectrolytes were experimentally investigated by Justin M.Hodgkiss and his co-workers [J Am Chem Soc,2009,131(25):8913].In this work,charged and neutral conjugated polyelectrolytes were further studied with quantum chemistry methods.The calculation result shows that the absorption spectra are roughly in visible and ultraviolet light regions,and the two absorption peaks are located in the wavelength span 300-400 nm for charged polyelectrolytes.However,in neutral conjugated polyelectrolytes,the peaks of the absorption spectra showed a blue shift compared with those of the charged polyelectrolytes.Charge transfer (CT) properties of the studied compounds were also investigated with both the three-dimensional real-space analysis method of transition and charge difference densities,and the two-dimensional real-space analysis method of transition density matrices based on the simulated absorption spectra.The calculation results revealed the charge transfer in conjugated polyelectrolytes on the excitation states.Ion-induced charge-transfer states in conjugated polyelectrolytes were experimentally investigated by Justin M.Hodgkiss and his co-workers [J Am Chem Soc,2009,131（25）：8913].In this work,charged and neutral conjugated polyelectrolytes were further studied with quantum chemistry methods.The calculation result shows that the absorption spectra are roughly in visible and ultraviolet light regions,and the two absorption peaks are located in the wavelength span 300-400 nm for charged polyelectrolytes.However,in neutral conjugated polyelectrolytes,the peaks of the absorption spectra showed a blue shift compared with those of the charged polyelectrolytes.Charge transfer （CT） properties of the studied compounds were also investigated with both the three-dimensional real-space analysis method of transition and charge difference densities,and the two-dimensional real-space analysis method of transition density matrices based on the simulated absorption spectra.The calculation results revealed the charge transfer in conjugated polyelectrolytes on the excitation states.

关 键 词：conjugated polyelectrolytes charger transfer charge difference density 

分 类 号：O631.24[理学—高分子化学] O641.4[理学—化学]