scholarly journals Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions

2015 ◽  
Vol 91 (19) ◽  
Author(s):  
A. Erpenbeck ◽  
R. Härtle ◽  
M. Thoss
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

Protonation control of spin transport properties in magnetic single-molecule junctions

2020 ◽  
Vol 55 (34) ◽  
pp. 16311-16322
Author(s):  
Shuai Qiu ◽  
Yuan-Yuan Miao ◽  
Guang-Ping Zhang ◽  
Jun-Feng Ren ◽  
Chuan-Kui Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Spin Transport ◽  
Single Molecule Junctions

scholarly journals When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

2011 ◽  
Vol 2 ◽  
pp. 862-871 ◽  
Author(s):  
Gemma C Solomon ◽  
Justin P Bergfield ◽  
Charles A Stafford ◽  
Mark A Ratner
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Quantum Interference ◽  
Many Body ◽  
Conjugated Molecules ◽  
Many Body Theory ◽  
Hamiltonian Models ◽  
Single Molecule Junctions ◽  
Body Theory ◽  
Multiple Interference

Quantum interference effects offer opportunities to tune the electronic and thermoelectric response of a quantum-scale device over orders of magnitude. Here we focus on single-molecule devices, in which interference features may be strongly affected by both chemical and electronic modifications to the system. Although not always desirable, such a susceptibility offers insight into the importance of “small” terms, such as through-space coupling and many-body charge–charge correlations. Here we investigate the effect of these small terms using different Hamiltonian models with Hückel, gDFTB and many-body theory to calculate the transport through several single-molecule junctions, finding that terms that are generally thought to only slightly perturb the transport instead produce significant qualitative changes in the transport properties. In particular, we show that coupling of multiple interference features in cross-conjugated molecules by through-space coupling will lead to splitting of the features, as can correlation effects. The degeneracy of multiple interference features in cross-conjugated molecules appears to be significantly more sensitive to perturbations than those observed in equivalent cyclic systems and this needs to be considered if such supernodes are required for molecular thermoelectric devices.

scholarly journals Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects

2016 ◽  
Vol 18 (9) ◽  
pp. 6773-6779 ◽  
Author(s):  
Natalie Gorczak ◽  
Nicolas Renaud ◽  
Elena Galan ◽  
Rienk Eelkema ◽  
Laurens D. A. Siebbeles ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Single Molecule ◽  
Quantum Interference ◽  
Computational Design ◽  
Interference Effects ◽  
Single Molecule Junctions

Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions.

Enhanced charge transport via d(δ)–p(π) conjugation in Mo2-integrated single-molecule junctions

Nanoscale ◽  
2020 ◽  
Vol 12 (18) ◽  
pp. 10320-10327
Author(s):  
Miao Meng ◽  
Zheng Tang ◽  
Suman Mallick ◽  
Ming Hui Luo ◽  
Zhibing Tan ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Charge Transport ◽  
Transport Properties ◽  
Single Molecule ◽  
Molecular Wires ◽  
Single Molecule Junctions

We reported the charge transport properties of Mo2-integrated, rod-like molecules in single-molecule junctions. This study opens a door to the development of d(δ)–p(π) conjugated molecular wires with enhanced electrical conductivity.

scholarly journals The Synthesis of Functionalised Diaryltetraynes and Their Transport Properties in Single-Molecule Junctions

2014 ◽  
Vol 20 (16) ◽  
pp. 4653-4660 ◽  
Author(s):  
Murat Gulcur ◽  
Pavel Moreno-García ◽  
Xiaotao Zhao ◽  
Masoud Baghernejad ◽  
Andrei S. Batsanov ◽  
...  
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

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>

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