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Polyiodide chains in crystalline organic iodides: Ab initio Hartree–Fock crystal orbital study

✍ Scribed by E. B. Starikov

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
190 KB
Volume
64
Category
Article
ISSN
0020-7608

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✦ Synopsis

Hartree᎐Fock crystal orbital calculations of two crystalline organic Ž . iodides, tetrathiafulvalenium triiodide TTF)I and dipyridinium decaiodide 3 Ž . NHC H )I , were carried out. The former crystal contains no true polyiodide chains, 5 5 2 10

whereas such chains are present in the latter crystal. In such a way, the effect of the polyiodide chain formation on the electronic structure of crystalline organic iodides was studied. The present calculations show that crystalline organic iodides with polyiodide chains could, in principle, be quasi-one-dimensional semiconductors. A polyiodide chain could be a carrier of semiconductivity only when it is formed by fully charged iodide Ž . anions no charge transfer from the chain .

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