curve of Co–4C molecule. Inset: the system studied—white, gray, blue, yellow, and gold denote hydrogen, carbon, cobalt, sulfur, and gold atoms. The red arrow indicates the direction of forward current and blue (dashed) indicates reverse current.
Energy and bias voltage dependence of (a) the projected density of states (PDOS) on the molecule and (b) the transmission through it. The dashed lines mark the energies of the lead chemical potentials. Feature “B” is a cobaltocene level which moves into the forward bias window. Feature “A” is associated with the S atoms. Note the lack of any states in the reverse bias window.
Surface of constant local density of states at the zero-bias energy of (a) state A and (b) state B indicated in Fig. 2. State A is clearly associated with the left-hand S atom while state B is centered on the cobaltocene moiety. (c) from left to right, shows the local density of states of the two , and orbitals of cobaltocene.
(Color) The voltage profile [(a) and (c)] and change in charge distribution [(b) and (d)] upon applying a bias of (a) and (b) or (c) and (d) . Red and light gray denote a positive and negative charge difference, respectively. Note the sharp drop of potential on the alkane chain in (a) in contrast to the nearly linearly drop in (c).
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