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Title: Electronic structure of kink and kink-antikink defects in polyacetylene

Abstract

The electronic energy levels and charge distribution associated with kink ({ital K}) and kink-antikink ({ital K}-{ital {bar K}}) 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 {ital 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 {ital trans}- and {ital cis}-PA chains. In the {ital trans} case, the formation energy is about 1.1 eV, which remains almost constant with increasing separation between {ital K} and {ital {bar K}}. The formation energy in the {ital 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 {ital K} and {ital {bar K}}.

Authors:
 [1];  [2];  [3]
  1. Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (US) Department of Physics, Fudan University, Shanghai, People's Republic of China
  2. Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208 Center for Materials Science, Los Alamos National Laboratory, Albuquerque, New Mexico 87545
  3. Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208
Publication Date:
OSTI Identifier:
5419335
DOE Contract Number:  
FG05-85ER75215
Resource Type:
Journal Article
Journal Name:
Physical Review (Section) B: Condensed Matter; (USA)
Additional Journal Information:
Journal Volume: 39:9; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; POLYACETYLENES; ELECTRONIC STRUCTURE; CHARGE DISTRIBUTION; CRYSTAL DEFECTS; DENSITY; ENERGY LEVELS; FORMATION FREE ENERGY; FUNCTIONALS; SELF-CONSISTENT FIELD; SOLITONS; CRYSTAL STRUCTURE; ENERGY; FREE ENERGY; FUNCTIONS; HYDROCARBONS; ORGANIC COMPOUNDS; PHYSICAL PROPERTIES; POLYENES; QUASI PARTICLES; THERMODYNAMIC PROPERTIES; 360603* - Materials- Properties

Citation Formats

Ye, L, Freeman, A J, and Ellis, D E. Electronic structure of kink and kink-antikink defects in polyacetylene. United States: N. p., 1989. Web. doi:10.1103/PhysRevB.40.6285.
Ye, L, Freeman, A J, & Ellis, D E. Electronic structure of kink and kink-antikink defects in polyacetylene. United States. https://doi.org/10.1103/PhysRevB.40.6285
Ye, L, Freeman, A J, and Ellis, D E. Fri . "Electronic structure of kink and kink-antikink defects in polyacetylene". United States. https://doi.org/10.1103/PhysRevB.40.6285.
@article{osti_5419335,
title = {Electronic structure of kink and kink-antikink defects in polyacetylene},
author = {Ye, L and Freeman, A J and Ellis, D E},
abstractNote = {The electronic energy levels and charge distribution associated with kink ({ital K}) and kink-antikink ({ital K}-{ital {bar K}}) 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 {ital 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 {ital trans}- and {ital cis}-PA chains. In the {ital trans} case, the formation energy is about 1.1 eV, which remains almost constant with increasing separation between {ital K} and {ital {bar K}}. The formation energy in the {ital 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 {ital K} and {ital {bar K}}.},
doi = {10.1103/PhysRevB.40.6285},
url = {https://www.osti.gov/biblio/5419335}, journal = {Physical Review (Section) B: Condensed Matter; (USA)},
issn = {0163-1829},
number = ,
volume = 39:9,
place = {United States},
year = {1989},
month = {9}
}