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Current Applied Physics, Vol.4, No.5, 570-572, 2004
Theory on carrier dynamics in branching conjugated molecular wires
The dynamics of charge carriers is investigated theoretically in phenylene-based molecular wires with branching at meta-positions. Simulations based on the Su-Schrieffer-Heeger model demonstrate that a polaron accelerated by an electrostatic field is reflected at around the branching unit. This result would be closely related to the characteristic feature in meta-connection that it breaks effectively pi-conjugation. The present theoretical work suggests the importance of molecular design at the linking unit in this kind of molecular wires to attain desirable transport properties. Published by Elsevier B.V.