Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons — a density functional study
✍ Scribed by Stephan Irle; Hans Lischka; Karin Eichkorn; Reinhart Ahlrichs
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 661 KB
- Volume
- 257
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Charge transfer complexes of lithium and chlorine atoms with biphenyi (BP) dimers have been studied as models for intermolecular polarons and bipolarons by means of density functional calculations. Sandwich-type complexes BP-nX-BP, (X-Li,CI and n ffi 1,2), 'top' complexes nX-BP-BP and the charged complexes [BP-BP] n+ were considered. Stable dimer structures with stabilization energies ranging from -15 to -71 kcal/mol are found when doping atoms are included. In the case of charged complexes without counterions the interaction energy is only a few kcal/mol. Specific differences in the positions of the doping lithium and chlorine atoms are observed: the lithium atoms are located inside the bilayer formed by the two BP molecules whereas the chlorine atoms are located at the edges.