Figure 3
Results of simulation for the molecular movement along a Au atom array. (a) G-z curve obtained by simulation. (b) Conformational change in junction and local density of states (LDOS) at i to v in (a), viewed for the plane perpendicular to the substrate, which includes the two N atoms in amine. The position of the N atom in the amine on the lower side in each conformation is shown in the top view of the Au substrate structure. (c) Model for the conformational change from ii to iii, which changes via a transition state to form a N-Au bond at (iii). (d) Distance between N in amine and Au atoms on substrate to which transmission pathway is formed. (e,f,g) Transmissions obtained by simulations for i and ii, ii and iii, and iii, iv and v shown in (a and b). The position of the HOMO is indicated by dashed lines and its shift is shown by red arrows.
