Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains

Details Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains

2007-11-15

arxiv.org/abs/0711.2425v1

Physics

Chemical Physics

14 pages and 3 Tables

Scientific paper

The interface states appearing in polyacetylene-polyvinylfluoride and polyethylene-polyvinylfluoride are determined via an ab initio self consistent field technique based on Green matrix formalism. Different properties of these states are explored. Contrary to the results of the second pair, the results of the first pair showed that the active electronic structure of polyacetylene leads to new states lying in the energy gap of polyvinylfluoride which enhances the doping probability in the first pair. The results emphasize the appearance of bending band phenomenon as a result of the interface of systems considered.

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