Charge-Injection Effects in a Single 4,4"-Terphenyldithiol Molecule

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Abstract

The effects of charge injections into a single 4,4″-terphenyldithiol molecule were investigated using density-functional calculations. It is shown that the atomic structures of the molecule are remarkably modified by electron or hole injections into it. Strengthening and weakening of the C–C and C–S π-bonds brought about by the charge injections are closely associated with these structural modifications. Analyses of the wave functions of the highest occupied molecular orbital (HOMO) and the lowest un-occupied molecular orbital (LUMO), especially those on the arrangements of the nodes and loops of them, help our understanding of such modulations of the bond orders. It is also shown that the energies required for charging the molecule are considerably affected by these deformations. These results suggest the importance of the electron–lattice interactions in the current conduction due to the single-electron tunneling through the 4,4″-terphenyldithiol molecular single-electron island.

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