In this paper, we propose a new theoretical approach to treat polymer systems with local aperiodic part efficiently. This approach is the combination of the elongation method with the supercell method which has been developed in our group, and we developed this approach to obtain the electronic structure of a polymer having local aperiodicity by considering the locality of the interaction between periodic and local aperiodic parts. In order to confirm the validity of this method, several model calculations were performed at the complete neglect of differential overlap (CNDO/2) level. That is, we applied this method to all-trans polyacetylene interacting with a small molecule, and to all-trans polyacetylene with partial substitution of hydrogen atoms by fluorine atoms. We compared the results obtained by this calculation with those obtained by usual crystal orbital calculation concerning total energy, computational time, and electron density distribution. The charge extension on the polymer chain under the influence of aperiodicity was also discussed.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry