Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00549112" target="_blank" >RIV/68378271:_____/21:00549112 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0325142" target="_blank" >http://hdl.handle.net/11104/0325142</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/app11020802" target="_blank" >10.3390/app11020802</a>
Alternative languages
Result language
angličtina
Original language name
Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ
Original language description
We investigate, using density functional theory (DFT), the electronic and conducting properties of benzenediamine connected to gold electrodes via different tip structures. We examine a series of binding motifs to the electrodes and calculate the junction spectral properties. We consider corrections to the position of molecular resonances at the junction and discuss different approaches to the calculation of these shifts. We relate the magnitude of these corrections to resonance energies to the atomistic structure of the tip. Benzenediamine DFT-based transmission spectra can be well approximated by a Lorentzian model involving only the highest occupied molecular orbital (HOMO). We show how benzenediamine calculated conductance values in quantitative agreement with previous experiments can be achieved from the combination of DFT-based spectra and corrections to the DFT-based HOMO energy and an accessible Lorentzian model.n
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - 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.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Sciences-Basel
ISSN
2076-3417
e-ISSN
2076-3417
Volume of the periodical
11
Issue of the periodical within the volume
2
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
802
UT code for WoS article
000610898400001
EID of the result in the Scopus database
2-s2.0-85099804997