Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00636961" target="_blank" >RIV/68378271:_____/25:00636961 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpcc.5c02587" target="_blank" >https://doi.org/10.1021/acs.jpcc.5c02587</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.5c02587" target="_blank" >10.1021/acs.jpcc.5c02587</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code

Popis výsledku v původním jazyce

The high computational cost of computing the conductance of single molecule junctions with standard methods based on Density-Functional Theory and Non-Equilibrium Green’s Functions (DFT-NEGF) limits its application to only a few junction geometries. Thus, calculations probing the variability of conductance using geometries from Molecular Dynamics simulations must often resort to approximate descriptions of the electronic structure. We describe the implementation in the SIESTA code of a method that allows for the fast computation of junction conductance from Molecular Dynamics geometries without a simplified description of the electronic structure. Its efficiency comes from considering small Au-molecule-Au clusters, which properly capture variations in conductance arising from changes in molecular conformation. After scaling with a few DFT-NEGF calculations, the conductance of tens of thousands of junction geometries can be accurately computed at the DFT level more than 2 orders of magnitude faster than with DFT-NEGF. Coupled with MD simulations at room temperature, it is used here to quantify the role of benzene ring rotations in conductance using the ensemble of geometries from the junction dynamics in paradigmatic single molecule junctions.

Název v anglickém jazyce

Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code

Popis výsledku anglicky

The high computational cost of computing the conductance of single molecule junctions with standard methods based on Density-Functional Theory and Non-Equilibrium Green’s Functions (DFT-NEGF) limits its application to only a few junction geometries. Thus, calculations probing the variability of conductance using geometries from Molecular Dynamics simulations must often resort to approximate descriptions of the electronic structure. We describe the implementation in the SIESTA code of a method that allows for the fast computation of junction conductance from Molecular Dynamics geometries without a simplified description of the electronic structure. Its efficiency comes from considering small Au-molecule-Au clusters, which properly capture variations in conductance arising from changes in molecular conformation. After scaling with a few DFT-NEGF calculations, the conductance of tens of thousands of junction geometries can be accurately computed at the DFT level more than 2 orders of magnitude faster than with DFT-NEGF. Coupled with MD simulations at room temperature, it is used here to quantify the role of benzene ring rotations in conductance using the ensemble of geometries from the junction dynamics in paradigmatic single molecule junctions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA23-05891S" target="_blank" >GA23-05891S: Návrh molekulárních obvodů ze simulací a strojového učení</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

129

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

9947-9953

Kód UT WoS článku

001491140100001

EID výsledku v databázi Scopus

2-s2.0-105005515046