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

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

2008-12-30

arxiv.org/abs/0812.4997v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.3105337

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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