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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Toward density-functional theory-based structure-conductance relationships in single molecule junctions
Original language description
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
Czech name
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Czech description
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Type
J<sub>imp</sub> - 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/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

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