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arXiv · 0812.4997

Model ab initio study of charge carrier solvation and large polaron formation on conjugated carbon chains

M. L. Mayo·Yu. N. Gartstein
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Abstract

Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the interaction with a surrounding polar solvent. The solvation mechanism of self-trapping is different from the polaron formation due to coupling with bond-length modulations of the underlying atomic lattice well-known in conjugated polymers. Model ab initio computations employing the hybrid B3LYP density functional in conjunction with the polarizable continuum model are carried out demonstrating the formation of both electron- and hole-polarons. Polarons can emerge entirely due to solvation but even larger degrees of charge localization occur when accompanied by atomic displacements.

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M. L. Mayo, Yu. N. Gartstein. 2008-12-30. Model ab initio study of charge carrier solvation and large polaron formation on conjugated carbon chains. https://doi.org/10.1063/1.3105337

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