Asymmetric propagation of electronic wave function through molecular bonding and anti-bonding states

TL;DR

This paper investigates how electronic wave functions propagate asymmetrically through molecular bonding and anti-bonding states due to interference effects, revealing unique quantum transport features in molecular bridges.

Contribution

It demonstrates, through simple calculations, that wave propagator interference causes asymmetric electronic propagation in molecular bonds, highlighting differences from atomic bridges.

Findings

Destructive interference in bonding states for hydrogenic molecules

Constructive interference in anti-bonding states for hydrogenic molecules

Spectral function shows a single peak for anti-bonding state

Abstract

Electron transport through molecular bridge shows novel quantum features. Propogation of electronic wave function through molecular bridge is completely different than individual atomic bridge employed between two contacts. In case of molecular bridge electronic wave propagators interfere and effect conduction through molecular bonding and anti-bonding states.In the present work i showed through simple calculation that interference of electronic wave propagators cause asymmetric propagation of electronic wave through bonding and anti-bonding state. While for hydrogenic molecule these propagators interfere completely destructively for bonding state and constructively for anti-bonding state, giving rise to only one peak in spectral function for anti- bonding state.