相关论文: Dithiocarbamate Anchoring in Molecular Wire Juncti…

The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width…

By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor $\kappa$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl, we provide evidence for order-disorder type electronic ferroelectricity which is…

Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…

The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…

We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…

Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…

We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…

We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…

C60 fullerene has been studied extensively, as it is considered to be a good candidate for building single-molecule junctions. Here, we theoretically demonstrate that the conductance of single-molecule junctions based on a newly discovered…

We demonstrate the reversible in situ photoreduction of molecular junctions of phosphomolybdate [PMo12O40]3- monolayer self-assembled on flat gold electrodes, connected by the tip of a conductive atomic force microscope. The conductance of…

Devices formed from single molecules attached to noble-metal electrodes exhibit large conductance fluctuations, which inhibit their development as reproducible functional units. We demonstrate that single molecules with planar anchor groups…

The Berry curvature (BC) - a quantity encoding the geometric properties of the electronic wavefunctions in a solid - is at the heart of different Hall-like transport phenomena, including the anomalous Hall and the non-linear Hall and Nernst…

Liquid metal batteries are proposed for low-cost grid scale energy storage. During their operation, solid intermetallic phases often form in the cathode and are known to limit the capacity of the cell. Fluid flow in the liquid electrodes…

Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic…

Superconductivity in iron-based, magnesium diborides, and other novel superconducting materials has a strong multi-band and multi-gap character. Recent experiments support the possibillity for a BCS-BEC crossover induced by strong-coupling…

Molecular wires with high electrical conductance are desirable components for future molecular-scale circuitry. However, their conductance typically decays exponentially with increasing length. Here, we report a novel discovery that the…

The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…

Polyoxometalates (POMs) are redox-active molecular oxides, which attract growing interest for their integration into nano-devices, such as high-density data storage non-volatile memories. In this work, we investigated the electrostatic…

The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…

Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…