Density-functional study of the metallic state of trans-polyacetylene

Jari Paloheimo, Juhani von Boehm

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)


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 languageEnglish
Pages (from-to)487-491
JournalSolid State Communications
Issue number5
Publication statusPublished - 1993
MoE publication typeA1 Journal article-refereed


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