Molecular electronics is confronted with a fundamental challenge: balancing interfacial coupling strength. Strong coupling enhances mechanical stability but often reduces conductivity, whereas weak c...

This study illustrates distinct quantum interference effect in saturated systems as compared to their unsaturated counterparts and the origin of multiple conductance features observed in single molec...

We report on a remarkable phenomenon of interfacial electric dipole inversion coupled to changes in atomic spin densities that translates into the enantiomeric inversion of electron spin-dependent conductance in a 2-terminal single-molecule junction, consisting of a 22 amino acid chiral α-helical peptide sequence connecting two metal electrodes. This phenomenon is conventionally associated with the Chirality-Induced Spin Selectivity (CISS) effect and how it induces spin polarization and spin filtering of the electron transport along the main peptide axis. Here, the inversion of the spin-dependent charge transport behavior is achieved by keeping constant the chiral symmetry of the junction while inverting the direction of the internal electrical dipole moment running along the main helical peptide axis. Using a spinterface model, in which the electrode-molecule injection barriers are dependent both on the electric dipole and magnetic spin moment, we have been able to rationalize the current pattern as arising from a surface dipole inversion and changes in the atomic spin densities in atoms located within the peptide backbone. Both experimental and computational results show that the observed electric dipole-induced spin-dependent transport inversion in the chiral peptide junction links to an inversion in the spin-dependent resistance due to the combined effect of the helical-based CISS effect and the electrode/molecule spinterface.

We show that a spinor traveling along a one-dimensional helical path develops a spin–orbit coupling as a result of the curvature of the path. We estimate the magnitude of the associated spin polarizat...

Converting waste heat into usable electrical energy stands as a vital step toward sustainable energy solutions. This investigation examines how incorporating distinct side groups, amino (NH₂), hydroxyl (OH), and thiol (SH) into the central ring of an anthracene molecule influences its thermoelectric behavior. Using a computational approach grounded in density functional theory DFT and the quantum transport theory framework, we assessed how each substitution affects. We have predicted the impact of different substitutions on the transport behavior. The NH2 group notably boosted both the Seebeck coefficient and electrical conductance, resulting in a peak figure of merit ZT near 5.3 at the Fermi energy. In contrast, the incorporation of the SH group led to a reduction in the ZT value, indicating a negative impact compared to pure anthracene. While the OH substitution resulted in performance gains, these findings suggest that carefully chosen functionalization strategies can significantly enhance the thermoelectric performance of organic molecular systems.

Metallocenes are a wide family of organometallic compounds, in which two cyclopentadienyl ligands ‘sandwich’ a metal ion, M(η5-C5R5)2, and have consid…

The study of molecular electronic devices displaying hysteresis, non-volatility, and analog switching in their current–voltage characteristics not only reveals fundamental information on electron tran...

Wiring precisely oriented redox protein partners, cytochrome c (Cc) and cytochrome c1 (Cc1) of the mitochondrial respiratory chain, to the nanoscale electrodes of an electrochemical scanning tunnelin...

We present a new automated supervised procedure trained to classify both conductance-voltage (G(V)) curves and conductance-distance (G(z)) traces generated in single-molecule junctions to a high degre...

The dynamically tunable butterfly-shaped molecular system based on B←N coordination enables force-driven transitions between bistable stacking conformations. Single-molecule electrical measurements r...

We investigate the non-equilibrium mechanical motion of double-stranded DNA in a molecular junction under electronic current using Keldysh-Langevin molecular dynamics. Non-equilibrium electronic force...

Huang et al. demonstrate an electrically controlled Fe–FePc molecular spin switch that reversibly changes its magnetic state and shifts a nearby spin’s resonance, showing potential of scalable, electr...

In single-molecule junctions, quantum interference (QI) effects manifest even at room temperature and can be explained by simple quantum circuit rules (QCR), and a rather intuitive magic ratio (MR), t...

The embedded sacrificial unit exhibits enhanced mechanoresistive behavior. The sacrificial conformational transition can be achieved through the regulation of intramolecular dispersion forces, while ....

Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. We report an unusual electromechanical response ...

Fullerene encapsulation (C₆₀⊂UNMB, C₇₀⊂UNMB) in low-symmetry M₈Lun4 molecular barrel (UNMB) leads to enhancement in conductance (≈1.5 orders) and a lower thermopower with a positive Seebeck coefficie...

Fullerenes (C60), characterized by their unique cage-like structure and strong electron-accepting properties, have found extensive applications in organic electronics, photovoltaics, and photocatalysis. At the same time, they are gaining more attention in emerging fields, such as spintronics and quantum technologies. However, precise manipulation of the electron behavior within C60, particularly the capture of varying numbers of electrons by an individual C60 molecule, remains a formidable challenge. In this study, we realize the accurate monitoring of the sequential single-electron capture process of a single C60 molecule bound between graphene electrodes. Real-time current measurements reveal four distinct charge states with specific Frontier orbitals under cryogenic conditions (2 K), corresponding to the capture of 0, 1, 2, and 3 electrons. Theoretical calculations suggest that the ability of C60 to accept multiple electrons originates from the coupling between molecular vibrations and transported electrons. Furthermore, the effect of the electric field on the local density of states highlights its crucial role in the precise control of electron capture on a single C60. These findings provide useful insights into the dynamic evolution of stepwise electron capture in fullerene and demonstrate the potential of fullerene-based materials in molecular electronics and quantum technologies.

The keto–enol tautomerism, involving a reversible isomerization of the molecule, plays a critical role in organic synthesis, biological activity, and molecular-scale charge transport. It is therefore ...

M13 bacteriophage films deposited on micro interdigitated electrodes behave as a Randles simplified equivalent circuit under direct current. We derive contact and film resistance as well as capacitan....

Single-molecule electronics has emerged as a transformative field at the intersection of chemistry, physics, and nanotechnology, enabling the direct probing of charge transport phenomena at the molecu...

The chiral(ity)-induced spin selectivity (CISS) effect, where electrons passing through a chiral medium acquire significant spin polarization at ambient tempera