Theoretical Investigation on the Bistability of Polydiacetylene

Abstract

We have performed a geometry optimization of a polydiacetylene (PDA) crystal called TCDU or poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane) with a first-principles electronic-structure calculation method. We have obtained an enyne-type (i.e., acetylene-type) structure of the main chain. Furthermore, we have investigated effects of a conformational change of a sidegroup on the total energy and bandgap with a simple model.

Keywords:

• Conjugated Polymer
• Polydiacetylene
• Thermochromism
• Photochromism
• First-principles Calculation