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期刊论文
Localized vi brational modes around bipolarons in DOlythiophene
PHYSICAL REVIEW B VOLULME 51, NUMBER 17 1 MAY 1995-Ⅰ,-0001,():
Localized modes of lattice vibration in polythiophene are investigated numerically by considering a chain of finite length. th the periodic boundary condition, we find three even-parity and four odd-parity modes. One of the even modes due to the sulfur heteroatom in the heterocycle is believed to be re-sponsible for what is observed around 700 cm. in the Raman spectrum of polythiophene. With the free-end boundary condition, several modes from the highest optical branch become localized near the surface. These modes may be identified as the high-frequency modes observed in infrared-active vibra-tion and resonant. Raman. scattering absorption experiments.
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