Number of the records: 1
Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ
- 1.
SYSNO ASEP 0549112 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ Author(s) Montes Muñoz, Enrique (FZU-D) ORCID
Vázquez, Héctor (FZU-D) ORCIDNumber of authors 2 Article number 802 Source Title Applied Sciences-Basel. - : MDPI
Roč. 11, č. 2 (2021)Number of pages 12 s. Language eng - English Country CH - Switzerland Keywords single molecule junctions ; metal/molecule interface ; energy level alignment ; density functional theory ; conductance ; electron transport ; DFT + Σ Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA19-23702S GA ČR - Czech Science Foundation (CSF) EF18_070/0010126 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support FZU-D - RVO:68378271 UT WOS 000610898400001 EID SCOPUS 85099804997 DOI 10.3390/app11020802 Annotation 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.
Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2022 Electronic address http://hdl.handle.net/11104/0325142
Number of the records: 1