By J.R. Sabin (Eds.)
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Extra resources for Advances in Quantum Chemistry
Ratner Molecular transmission, the measure of the probability that an electron with a given energy transmits current through the molecular junction, is clearly related to the electronic structure of the molecule. At energies close to resonances, transmission (differential conductance) shows peaks, reminiscent of the electronic spectra of the molecule. In this chapter, we explore the relationship between the (local) DOS of the molecule and the transmission function that characterizes its transport properties.
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1 ðEÞG ðEÞ K S1 ðEÞG ðEÞ h Ð I Z dEiðEÞ: (16) When internal interactions are neglected, the current is purely coherent (elastic), and the formalism yields expressions that are consistent with the Landauer formula. The current can be rewritten as ð e IZ (17) dEðf1 ðEÞ K f2 ðEÞÞTðEÞ; h where T is the transmission function. The expression f1(E)Kf2(E) in equation (17) can be viewed as the window function for transmission; it assumes non-zero (unity) value only at energies where one of the contacts is occupied, but the other has a hole.
Advances in Quantum Chemistry by J.R. Sabin (Eds.)