On the electronic structures and spectroscopic properties of polyyne and its derivatives

摘要

We present a theoretical study on the electronic structure and spectroscopic properties of polyyne and its derivatives using periodic density functional theory study and semiempirical ZINDO/s methods. The electronic density of states were calculated, which indicates that polyyne behaves like a semiconductor and the insertion of aromatic groups into the polymer chain gives rise to significant metallic characters in the materials. The vibrational and UV-vis spectra of polyyne and its derivatives were simulated using a monomer or oligomer model. The effects of aromatic insertion into polyyne chain on their electronic and spectroscopic properties were discussed. (C) 2008 Wiley Periodicals, Inc.