Fig. 3 | Communications Chemistry

Fig. 3

From: Current-constrained density-matrix theory to calculate molecular conductivity with increased accuracy

Fig. 3

Conductivities from gold and nickel leads. a The I–V curves of 1,4-benzenedithiol with the gold and nickel leads are compared. b The base-10 log of conductance versus V curves of 1,4-benzenedithiol with the gold and nickel leads are compared. Benzenedithiol with the nickel leads is predicted by the 2-RDM method to have approximately twice the conductance of the molecule with the gold leads, which is consistent with recent experimental observations30

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