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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/GA16-19640S" target="_blank" >GA16-19640S: Vibrační efekty v nerovnovážném elektronovém transportu přes nanosystémy</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

146

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

—

Kód UT WoS článku

000426444500001

EID výsledku v databázi Scopus

2-s2.0-85018433438