Abstract
The electronic energy levels and charge distribution associated with kink (K) and kink-antikink (K-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 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». 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».
| Original language | English |
|---|---|
| Pages (from-to) | 6285-6291 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 40 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 1989 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Electronic structure of kink and kink-antikink defects in polyacetylene. / Ye, L.; Freeman, Arthur J; Ellis, D. E.; Delley, B.
In: Physical Review B, Vol. 40, No. 9, 1989, p. 6285-6291.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electronic structure of kink and kink-antikink defects in polyacetylene
AU - Ye, L.
AU - Freeman, Arthur J
AU - Ellis, D. E.
AU - Delley, B.
PY - 1989
Y1 - 1989
N2 - The electronic energy levels and charge distribution associated with kink (K) and kink-antikink (K-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 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». 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».
AB - The electronic energy levels and charge distribution associated with kink (K) and kink-antikink (K-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 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». 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».
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U2 - 10.1103/PhysRevB.40.6285
DO - 10.1103/PhysRevB.40.6285
M3 - Article
VL - 40
SP - 6285
EP - 6291
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 9
ER -