Abstract
Charge transfer complexes of lithium and chlorine atoms with biphenyl (BP) dimers have been studied as models for intermolecular polarons and bipolarons by means of density functional calculations. Sandwich-type complexes BP nXBP, (X = Li,Cl and n = 1,2), ‘top’ complexes nXBPBP and the charged complexes [BPBP] 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.
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