Structure of lithium-doped polyacetylene

N. S. Murthy, L. W. Shacklette, R. H. Baughman

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


A trigonal structure with three polymer chains per lithium column is proposed for lithium-doped polyacetylene. A calculation of the x-ray diffraction profile, using the unit-cell dimension and the lithium concentration as the only variables, is in good agreement with the observed data. The proposed structure optimizes the electrostatic interactions by maximizing both the Li+-Li+ separations and the coordination of negatively charged carbons and positively charged lithiums. Unlike the tetragonal lattice found in polyacetylene complexed with larger alkali-metal ions (K+, Rb+, and Cs+), the trigonal structure permits the undoped and the doped phases to coexist without any significant lattice mismatch at the boundary between the two phases. While the chain axis expands by 1% upon doping with lithium, the projected area per chain remains essentially unchanged.

Original languageEnglish (US)
Pages (from-to)12550-12553
Number of pages4
JournalPhysical Review B
Issue number18
StatePublished - 1989
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


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