Overlap Effects on Benzene Transmission

TL;DR

This paper investigates how the overlap integral S influences electron transmission in benzene molecules, revealing significant effects on spectral transmission functions and emphasizing the importance of including overlap in such studies.

Contribution

It introduces an S-modified renormalization approach and applies Lippmann-Schwinger theory to analyze overlap effects on benzene transmission.

Findings

Overlap causes symmetry breaking in T(E) curves.

Increasing S distorts and shifts transmission spectra to lower energies.

Overlap effects are significant even at low S values.

Abstract

The Huckel molecular-orbital method (with overlap S) is used to derive the S-modified version of the renormalization equations, which are then employed to introduce overlap into the para-, meta- and ortho-benzene dimers' parameters. Invoking the Lippmann-Schwinger scattering theory enables the spectral energy transmission function T(E) to be found for each of the benzene types. The effect of overlap on the behaviour of the various T(E) curves is, indeed, marked, even for low values of S, where all the curves' symmetries become permanently broken. As S increases, the graphs become more distorted and suffer displacements to lower energies. These results are so significant that they justify the inclusion of overlap in all T(E) studies of benzene.