Erratum: From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport [Phys. Rev. B84, 205436 (2011)

Abstract

Recently, we have discovered an error in the atomic configuration of the top gold (001) terminal. Namely, the sequential ordering of six gold atoms in the input file was interchanged through a shear accident, and, consequently, the atomic ordering in the terminal did not match that of the original lead calculation. This has no effect on the density functional calculations, but it resulted in erroneous transport calculations, where the atom ordering in both terminals has to exactly match that of the lead calculation. Consequently, the results shown in the original Figs. 5, 6, and 7 were wrong, with unusually high currents. The corrected results are shown below. The results also change the conclusion that the gold (001) surface provides superior contacts to the (111) surface. Namely, as the comparison of I -V characteristics for the 1-4-7-10R series in Fig. 2 and corrected Figs. 5 and 6 shows, the (111) orientation of terminals results in substantially higher currents. In addition, for the 2-5-8-11R series, as the comparison of the results in Fig. 3 and corrected Fig. 7 demonstrates, the conductance between the (111) gold terminals shows less length dependence than between (001) terminals, contrary to the original conclusion.