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

0549112 - FZÚ 2022 RIV CH eng J - Journal Article
Montes Muñoz, Enrique - Vázquez, Héctor
Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ.
Applied Sciences-Basel. Roč. 11, č. 2 (2021), č. článku 802. E-ISSN 2076-3417
R&D Projects: GA ČR GA19-23702S; GA MŠMT EF18_070/0010126
Institutional support: RVO:68378271
Keywords : single molecule junctions * metal/molecule interface * energy level alignment * density functional theory * conductance * electron transport * DFT + Σ
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.838, year: 2021
Method of publishing: Open access

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.

Permanent Link: http://hdl.handle.net/11104/0325142