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Structural phases of coupled polyacetylene chains with impurities
Author(s) -
Guimarães Paulo Henrique Alves,
Silva Geraldo Magela E
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20583
Subject(s) - polyacetylene , polaron , impurity , polymer , conjugated system , chain (unit) , chemical physics , quantum , chemistry , materials science , computational chemistry , physics , quantum mechanics , organic chemistry , electron
The study of quasi‐particles in conducting polymers is concentrated in single‐chain works. It is shown in the present study that interchain interactions can be determinant in the relative presence of solitons, polarons, or bipolarons in conjugated polymers. We consider a modified version of the SSH model for polyacetylene. The results show that the presence of different impurities, bonded to different chains sites, led to quite different relative chains configurations and phases related to bond alignment order, presence of quasi‐particles, and their respective charges. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005