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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10369569" target="_blank" >RIV/00216208:11320/17:10369569 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1063/1.4981916" target="_blank" >http://dx.doi.org/10.1063/1.4981916</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4981916" target="_blank" >10.1063/1.4981916</a>

Result language

angličtina

Original language name

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

Original language 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&apos;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 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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/GA16-19640S" target="_blank" >GA16-19640S: Vibrational effects in nonequilibrium electronic transport through nanosystems</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

146

Issue of the periodical within the volume

17

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

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UT code for WoS article

000426444500001

EID of the result in the Scopus database

2-s2.0-85018433438