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Current rectification by asymmetric molecules: An ab initio study
We study current rectification effect in an asymmetric molecule
HOOC-CH-(CH) sandwiched between two Aluminum electrodes using
an {\sl ab initio} nonequilibrium Green function method. The conductance of the
system decreases exponentially with the increasing number of CH. The
phenomenon of current rectification is observed such that a very small current
appears at negative bias and a sharp negative differential resistance at a
critical positive bias when . The rectification effect arises from the
asymmetric structure of the molecule and the molecule-electrode couplings. A
significant rectification ratio of 38 can be achieved when .Comment: to appear in J. Chem. Phy
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