Abstract
The dimerization of trans-polyacetylene is studied as a
function of doping, using a self-consistent density-functional
calculation in the local-density approximation. The dimerization becomes
suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the
importance of the π electron states at the Brillouin zone boundaries for
lowering the total energy and forming the electron density difference
between the single and double bonds, and suggest an undimerized metallic
state at higher doping levels y >yc.
| Original language | English |
|---|---|
| Pages (from-to) | 487 - 491 |
| Number of pages | 5 |
| Journal | Solid State Communications |
| Volume | 87 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 1993 |
| MoE publication type | A1 Journal article-refereed |
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Cite this
Paloheimo, J., & Boehm, J. V. (1993). Density-functional study of the metallic state of trans-polyacetylene. Solid State Communications, 87(5), 487 - 491. https://doi.org/10.1016/0038-1098(93)90803-U