Hartree-Fock calculations for the electronic and lattice structures in heavily sodium doped polyacetylene

We evaluated 3D interactions in highly Na-doped polyacetylene, (CH) x, reasonably based on the structure reported in an X ray experiment. Interchain transfers (ICTs) via dopants estimated quantum chemically are found to reach up to 0.93 eV and spread over five sites on each adjacent chain at doping...

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Bibliographic Details
Published inSynthetic metals Vol. 85; no. 1; pp. 1061 - 1064
Main Authors Yamashiro, A., Ikawa, A., Fukutome, H.
Format Journal Article Conference Proceeding
LanguageEnglish
Published Lausanne Elsevier B.V 15.03.1997
Amsterdam Elsevier Science
New York, NY
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