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.
|Journal||Solid State Communications|
|Publication status||Published - 1993|
|MoE publication type||A1 Journal article-refereed|