Related papers: Single-Molecule Circuits with Well-Defined Molecul…
We study pentanedithiol molecular junctions formed by means of the break-junction technique with a scanning tunneling microscope at low temperatures. Using inelastic electron tunneling spectroscopy and first-principles calculations, the…
The tunneling conductance in the half-metal/conical magnet/superconductor (HM/CM/SC) is investigated by the use of the combined Blonder-Tinkham-Klapwijk (BTK) formalism and the Bogoliubov-de Gennes (BdG) equations. We show that the…
Ab initio calculations show that the conductance of short monatomic carbon chain can be dramatically modified by adhering a single H, N, or O atom to the chain. For example, the conductance of the pristine chain gets about two orders of…
We reveal the role of aurophilic interactions in the formation and conductance of gold cyanide molecular wires of variable length-to-width ratios assembled at the tip of an STM break junction in ambient conditions. Specifically, we identify…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
We report on electronic transport calculations for self-assembled mono-layers (SAM) of 1,4-phenylene diisocyanide on Au(111) contacts. Experimentally one observes more structure (i.e peaks) within the measured conductance curve for this…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
A comprehensive theory is presented for the voltage, temperature, and spatial dependence of the tunneling current between a scanning tunneling microscope (STM) tip and a metallic surface with an individual magnetic adatom. Modeling the…
Inelastic tunneling through magnetically anisotropic molecules is studied theoretically in the presence of a strong magnetic field. Since the molecular orientation is not well controlled in tunneling experiments, we consider arbitrary…
Conductance measurements of a molecular wire, contacted between an epitaxial molecule-metal bond and the tip of a scanning tunneling microscope, are reported. Controlled retraction of the tip gradually de-hybridizes the molecule from the…
A scanning tunnelling microscope is used to pull a polythiophene wire from a Au(111) surface while measuring the current traversing the junction. Abrupt current increases measured during the lifting procedure are associated to the…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
The conductance through a serial double dot structure for which the inter-dot tunneling is stronger than the tunneling to the leads is studied using the numerical density matrix renormalization group method and analytic arguments. When the…
Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated…