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Molecular Wire Conductance: Surface Electrostatics and Image Effects



V Mujica, A. E. Roitberg, M Ratner


We have studied the effect of the electrostatic potential on the current across a one dimensional tight-binding molecular wire by solving self-consistently the Poisson and Schrodinger equations.The results indicate that electrostatic effects on the current are very important in the non linear regime. They manifest themselves through a strong variation of the voltage drop in the interfacial region compared to the linear ramp expected in the absence of charge in the wire and also in the nature of the current-voltage characteristics.
Journal of Chemical Physics


ab-initio, conductance, molecular wires


Mujica, V. , Roitberg, A. and Ratner, M. (2008), Molecular Wire Conductance: Surface Electrostatics and Image Effects, Journal of Chemical Physics (Accessed April 17, 2024)
Created October 16, 2008