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Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure asprototypical examples of one-dimensional (1D) semiconductors, we discussself-localization of excess charge carriers into 1D large polarons in thepresence of the interaction with a surrounding polar solvent. The solvationmechanism of self-trapping is different from the polaron formation due tocoupling with bond-length modulations of the underlying atomic latticewell-known in conjugated polymers. Model ab initio computations employing thehybrid B3LYP density functional in conjunction with the polarizable continuummodel are carried out demonstrating the formation of both electron- andhole-polarons. Polarons can emerge entirely due to solvation but even largerdegrees of charge localization occur when accompanied by atomic displacements.

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