相关论文: Dithiocarbamate Anchoring in Molecular Wire Juncti…

Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…

Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…

The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…

We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially…

Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Density Functional Theory. We derive a formally exact…

We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…

We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…

The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…

A crown-ether dithiol quaterthiophene is synthesized for its covalent immobilization by double fixation on gold surface. While the corresponding dithioester precursor exhibits Pb2+ complexation properties in solution as evidenced by UV-vis…

In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…

We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT…

We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…

We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…

The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…

A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…

The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…

Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…

Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…

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 present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…