Photoswitching Azobenzene Derivatives in Single Molecule Junctions: A Theoretical Insight into the I/V Characteristics

2014 ◽  
Vol 118 (32) ◽  
pp. 18721-18729 ◽  
Author(s):  
Silvio Osella ◽  
Paolo Samorì ◽  
Jérôme Cornil
Keyword(s):  
Single Molecule ◽  
Single Molecule Junctions ◽  
Azobenzene Derivatives ◽  
Theoretical Insight ◽  
Insight Into

Mechanically-Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions

2020 ◽  
Author(s):  
María Camarasa-Gómez ◽  
Daniel Hernangómez-Pérez ◽  
Michael S. Inkpen ◽  
Giacomo Lovat ◽  
E-Dean Fung ◽  
...  
Keyword(s):  
Single Molecule ◽  
Quantum Interference ◽  
Degrees Of Freedom ◽  
Building Blocks ◽  
Ferrocene Derivative ◽  
Single Molecule Junctions ◽  
Molecule Junction ◽  
Single Molecule Junction ◽  
The Impact ◽  
D Orbitals

Ferrocenes are ubiquitous organometallic building blocks that comprise a Fe atom sandwiched between two cyclopentadienyl (Cp) rings that rotate freely at room temperature. Of widespread interest in fundamental studies and real-world applications, they have also attracted<br>some interest as functional elements of molecular-scale devices. Here we investigate the impact of<br>the configurational degrees of freedom of a ferrocene derivative on its single-molecule junction<br>conductance. Measurements indicate that the conductance of the ferrocene derivative, which is<br>suppressed by two orders of magnitude as compared to a fully conjugated analog, can be modulated<br>by altering the junction configuration. Ab initio transport calculations show that the low conductance is a consequence of destructive quantum interference effects that arise from the hybridization of metal-based d-orbitals and the ligand-based π-system. By rotating the Cp rings, the hybridization, and thus the quantum interference, can be mechanically controlled, resulting in a conductance modulation that is seen experimentally.<br>

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

2018 ◽  
Author(s):  
Kun Wang ◽  
Andrea Vezzoli ◽  
Iain Grace ◽  
Maeve McLaughlin ◽  
Richard Nichols ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Single Molecule ◽  
Quantum Interference ◽  
Transmission Function ◽  
Scanning Tunneling ◽  
Charge Transfer Complexes ◽  
Tunneling Microscopy ◽  
Quantum Interference Effect ◽  
Single Molecule Junctions ◽  
Charge Transfer Complexation

We have used scanning tunneling microscopy to create and study single molecule junctions with thioether-terminated oligothiophene molecules. We find that the conductance of these junctions increases upon formation of charge transfer complexes of the molecules with tetracyanoethene, and that the extent of the conductance increase is greater the longer is the oligothiophene, i.e. the lower is the conductance of the uncomplexed molecule in the junction. We use non-equilibrium Green's function transport calculations to explore the reasons for this theoretically, and find that new resonances appear in the transmission function, pinned close to the Fermi energy of the contacts, as a consequence of the charge transfer interaction. This is an example of a room temperature quantum interference effect, which in this case boosts junction conductance in contrast to earlier observations of QI that result in diminished conductance.<br>

Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives

Nano Letters ◽  
2012 ◽  
Vol 12 (3) ◽  
pp. 1643-1647 ◽  
Author(s):  
Sriharsha V. Aradhya ◽  
Jeffrey S. Meisner ◽  
Markrete Krikorian ◽  
Seokhoon Ahn ◽  
Radha Parameswaran ◽  
...  
Keyword(s):  
Contact Mechanics ◽  
Single Molecule ◽  
Quantum Interference ◽  
Single Molecule Junctions ◽  
Stilbene Derivatives

Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

2021 ◽  
Author(s):  
Junli Chang ◽  
Liping Jiang ◽  
Guangzhao Wang ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Optical Absorption ◽  
Visible Light ◽  
Visible Light Range ◽  
Light Absorber ◽  
Absorption Performance ◽  
Theoretical Insight ◽  
Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

scholarly journals Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 38-49
Author(s):  
Lakhdar Benhamed ◽  
Sidi Mohamed Mekelleche ◽  
Wafaa Benchouk
Keyword(s):  
Lewis Acids ◽  
Major Product ◽  
Diels Alder ◽  
Unsaturated Ketone ◽  
Unsaturated Aldehydes ◽  
Aldehydes And Ketones ◽  
Theoretical Insight ◽  
Insight Into ◽  
Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

scholarly journals Correction: Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

Nanoscale ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 4685-4686
Author(s):  
Hervé Dekkiche ◽  
Andrea Gemma ◽  
Fatemeh Tabatabaei ◽  
Andrei S. Batsanov ◽  
Thomas Niehaus ◽  
...  
Keyword(s):  
Single Molecule ◽  
Single Molecule Junctions ◽  
Electronic Conductance

Correction for ‘Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives’ by Hervé Dekkiche et al., Nanoscale, 2020, 12, 18908–18917, DOI: 10.1039/D0NR04413J.

Sign in / Sign up

Export Citation Format

Share Document