摘要
采用半经验的AM1和Z INDO方法研究了齐分子PTV的能带结构及其电子光跃迁性质,齐聚物噻吩乙炔(PTV)的带隙小于对应尺度的齐聚物噻吩(PT)和齐聚物对苯撑乙炔(PPV)的带隙,随着齐分子PTV的共轭长度的增加,第一激发跃迁能逐渐减小,表现为光吸收谱出现红移现象。
The energy band structures and electronic transition properties of Oligothienylenev - inylenes were calculated by means of the semiempirical Austin - model 1 （ AM1 ） geometry optimizations and ZINDO methods. The results show that the band gap of Oligothienylenev - inylenes were lower than that of oligothiophene and oligophenylenevinylenes at the same lengths, and the first excited transition energy will decrease with the increase of chains, which means that the optical absorptions emerge red shifts.
出处
《济南大学学报（自然科学版）》
CAS
2008年第2期206-209,共4页
Journal of University of Jinan(Science and Technology)
基金
国家自然科学基金(10574082,10474056)
山东省自然科学基金(Z2005A01)
关键词
齐分子噻吩乙炔
能隙
光吸收
红移
oligothienylenevinylenes
energy gap
optical absorption
red shift
