Toward density-functional theory-based structure-conductance relationships in single molecule junctions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00563251" target="_blank" >RIV/68378271:_____/22:00563251 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpclett.2c02349" target="_blank" >https://doi.org/10.1021/acs.jpclett.2c02349</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.2c02349" target="_blank" >10.1021/acs.jpclett.2c02349</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Toward density-functional theory-based structure-conductance relationships in single molecule junctions

Popis výsledku v původním jazyce

A method is presented that allows for the calculation using density functional theory (DFT) of the tunneling conductance of single molecule junctions for thousands of junction structures. With a single scaling parameter, conductance is evaluated from clusters consisting of the molecule bonded to one Au atom at each end. Junction geometries are obtained without any constraints from ab initio molecular dynamics simulations at room temperature. This method accurately reproduces standard DFT-based conductance values for several molecular and electrode structures while reducing the computational cost by a factor of ∼400×, allowing for the conductance of tens of thousands of geometries to be computed. When applied to a pair of conjugated molecules, these large data sets quantify the effect on conductance of molecular structure or quantum chemical properties. This methodologyy enables reliable DFT-based conductance calculations at a negligible computational cost and opens the way to quantitative structure−conductance relationships.n

Název v anglickém jazyce

Toward density-functional theory-based structure-conductance relationships in single molecule junctions

Popis výsledku anglicky

A method is presented that allows for the calculation using density functional theory (DFT) of the tunneling conductance of single molecule junctions for thousands of junction structures. With a single scaling parameter, conductance is evaluated from clusters consisting of the molecule bonded to one Au atom at each end. Junction geometries are obtained without any constraints from ab initio molecular dynamics simulations at room temperature. This method accurately reproduces standard DFT-based conductance values for several molecular and electrode structures while reducing the computational cost by a factor of ∼400×, allowing for the conductance of tens of thousands of geometries to be computed. When applied to a pair of conjugated molecules, these large data sets quantify the effect on conductance of molecular structure or quantum chemical properties. This methodologyy enables reliable DFT-based conductance calculations at a negligible computational cost and opens the way to quantitative structure−conductance relationships.n

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/GA19-23702S" target="_blank" >GA19-23702S: Vývoj vodivosti skrze jednu molekulu z prvních principů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Svazek periodika

13

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

9326-9331

Kód UT WoS článku

000884395300001

EID výsledku v databázi Scopus

2-s2.0-85139382075