Graph-theoretical evaluation of the inelastic propensity rules for molecules with destructive quantum interference -- from Wolfram Library Archive

Title

Graph-theoretical evaluation of the inelastic propensity rules for molecules with destructive quantum interference

Authors

Rudolf S�kora

Tom� Novotn�

Journal / Anthology

THE JOURNAL OF CHEMICAL PHYSICS

Year:

2017

Volume:

146

Description

We present a method based on graph theory for the evaluation of the inelastic propensity rules for molecules exhibiting complete destructive quantum interference in their elastic transmission. The method uses an extended adjacency matrix corresponding to the structural graph of the molecule for calculating Green�s function between the sites with attached electrodes and consequently states the corresponding conditions the electron-vibration coupling matrix must meet for the observation of an inelastic signal between the terminals. The method can be fully automated and we provide a functional website running a code usingWolfram Mathematica, which returns a graphical depiction of destructive quantum interference configurations together with the associated inelastic propensity rules for a wide class of molecules.

Subject

Science > Physics

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