Development of classical force fields for interfaces between single molecules and Au

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00560299" target="_blank" >RIV/68378271:_____/22:00560299 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11320/22:10446329

Result on the web

<a href="https://doi.org/10.1021/acs.jpca.2c02514" target="_blank" >https://doi.org/10.1021/acs.jpca.2c02514</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.2c02514" target="_blank" >10.1021/acs.jpca.2c02514</a>

Result language

angličtina

Original language name

Development of classical force fields for interfaces between single molecules and Au

Original language description

Interfaces between metals and organic materials play an essential role in molecular surface science, photovoltaics, or molecular electronics. Modeling the evolution of interface geometry over sufficiently long timescales requires an accurate parameterization of the relevant metal–molecule interactions. Here, we describe a method for calculating interface parameters from reference density functional theory calculations of small metal–molecule complexes. We apply this method to develop a parameter set for a series of metal–molecule–metal junctions. We study the dynamics of short oligophenyls with amine, methyl-sulfide, or direct Au–C links, which are bonded to Au(111) via small adatom structures. Nanosecond classical molecular dynamics simulations using the generated parameter set reveal insight into molecular degrees of freedom not accessible from ab initio molecular dynamics simulations.n

Czech name

—

Czech description

—

Type

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

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/GA19-23702S" target="_blank" >GA19-23702S: Evolution of single molecule conductance from first principles</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

1520-5215

Volume of the periodical

126

Issue of the periodical within the volume

30

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

5031-5039

UT code for WoS article

000841962500001

EID of the result in the Scopus database

2-s2.0-85135596561