Journal of Chemical Physics, Vol.117, No.23, 10837-10841, 2002
On the electrostatic potential profile in biased molecular wires
The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas-Fermi-type screening model. In particular, the relationship between this profile and the lateral molecular cross section is examined. We find that a transition from a linear potential profile to a potential that drops mainly near the molecule-metal contacts occurs with increasing cross-section width, in agreement with numerical quantum calculations.