Graph-theoretical evaluation of the inelastic propensity rules for molecules with destructive quantum interference
arXiv:1705.03719 · doi:10.1063/1.4981916
Abstract
We present a method based on graph theory for 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 the Green 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 using Wolfram Mathematica, which returns a graphical depiction of destructive quantum interference configurations together with the associated inelastic propensity rules for a wide class of molecules.
13 pages, 9 figures, web page: http://qi.karlov.mff.cuni.cz:1345
References in corpus (8)
- Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions
- Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
- Unified description of inelastic propensity rules for electron transport through nanoscale junctions
- Breakdown of Interference Rules in Azulene, a Non-Alternant Hydrocarbon
- Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations Induce Electrical Current
- Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective
- Comment on "Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon"
- IETS and quantum interference: propensity rules in the presence of an interference feature