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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1989 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Electronic structure of kink and kink-antikink defects in polyacetylene

Authors: , Ye; , Freeman; , Ellis; , Delley;

Electronic structure of kink and kink-antikink defects in polyacetylene

Abstract

The electronic energy levels and charge distribution associated with kink (K) and kink-antikink (K-K\ifmmode\bar\else\textasciimacron\fi{}) defects in polyacetylene have been calculated with use of the first-principles local-density-functional theory. Finite-chain models with up to 40 carbon atoms were studied, in a self-consistent-field molecular-orbital approach. For the kink defect on trans-polyacetylene (PA), a half-filled midgap level was found, which corresponds to a neutral soliton having spin (1/2. Its formation energy was found to be 0.51 eV. Two defect levels were found for kink-antikink pair constructed on both the trans- and cis-PA chains. In the trans case, the formation energy is about 1.1 eV, which remains almost constant with increasing separation between K and K\ifmmode\bar\else\textasciimacron\fi{}. The formation energy in the cis case increases monotonically with increasing separation and ranges from 0.3 eV for two intervening C atoms to 1.5 eV for 18 C atoms between K and K\ifmmode\bar\else\textasciimacron\fi{}.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
10
Average
Average
Average
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