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Theoretical Study on Optical Properties of Oligofluorenes

Chinese Journal of Chemical Physics 2013年第4期26卷 409-414,J0001页

作者：宋建刘玉芳河南师范大学物理与电子工程学院新乡453007

We present theoretical investigations on structure-property correlations in fluorenone （FLO） and benzothiadiazole （BT） substituted oligofluorenes （OFLs） derived mainly from the chain morphology, thermal vibration and conjugated extent. Both the vertical absorptions and the vibrationally-resolved absorption and fluorescence spectra have been calculated by the com- bination of ab initio and time-dependent density functional theory. By properly taking into account of the anharmonic torsion potentials in the OFLs, we have reasonably reproduced the experimentally observed spectroscopic features. Both FLO and BT on-chain chemical defects acting as charge-trapping sites for singlet excitations, are responsible for long wave absorption and emission species, and thus alter the blue light-emitting properties of OFLs. As temperature decreases, the electronic spectral lineshapes of FLO-substituted oligomers become more structured. The lineshapes of BT-substituted oligomers are always smooth and featureless because of less low collective modes resonance. A more gentle excited poten-tial energy surface of BT-mixed molecules can enhance electronic delocalization and achieve bigger red shifts.

关键词： Oligofluorene electronic spectroscopy Time-dependent density functionaltheory Vibrationlly-resolved

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An Effective Method of Producing Small Neutral Carbon Clusters

引用

Chinese Physics Letters 2007年第7期24卷 1912-1914页

作者：夏柱红陈正竹许艳珠 Department of Physics Southeast University Nanjing 211189 Institute of Atomic and Molecular Sciences Academia Sinica Taipei

An effective method of producing small neutral carbon dusters Cn （n = 1-6） is described. The small carbon dusters （positive or negative charge or neutral） are formed by plasma which are produced by a high power 532nm pulse laser ablating the surface of the metal Mn rod to react with small hydrocarbons supplied by a pulse valve, then the neutral carbon clusters are extracted and photo-ionized by another laser （266nm or 355nm） in the ionization region of a linear time-of-flight mass spectrometer. The distributions of the initial neutral carbon dusters are analysed with the ionic species appeared in mass spectra. It is observed that the yield of small carbon dusters with the present method is about 10 times than that of the traditional widely used technology of laser vaporization of graphite.

关键词： electronic spectroscopy METALLO-CARBOHEDRENES GAS-PHASE CHAINS C-3 SPECTRUM IONS BAND

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