Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ

Popis výsledku anglicky

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

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Applied Sciences-Basel

ISSN

2076-3417

e-ISSN

2076-3417

Svazek periodika

11

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

802

Kód UT WoS článku

000610898400001

EID výsledku v databázi Scopus

2-s2.0-85099804997