Electronegativity in quantum electronic transport

TL;DR

This paper demonstrates that electronegativity governs charge transfer, energy alignment, and electron currents in molecular junctions, with results consistent across density matrix and Green's function methods.

Contribution

It reveals the fundamental role of electronegativity in quantum electronic transport and shows the equivalence of density matrix and Green's function approaches at second order.

Findings

Electronegativity controls charge transfer and energy levels.

Currents from density matrix and Green's function methods agree.

Second-order correlation effects are significant.

Abstract

Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated by the fact that currents calculated from the one-electron reduced density matrix to second order in electron correlation are identical to the currents obtained from the Green's function corrected to second order in electron self-energy.