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Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
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 measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standard local and semilocal functionals to approximate exchange…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfer at the leads and into the freestanding section gives rise…
Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…
The effect of anchoring group on the electrical conductance of a single molecule bridging two Au electrodes was studied using di-substituted (isocyanide (CN-), thiol (S-) or cyanide (NC-)) benzene. The conductance of a single…
The experimentally obtained (Venkataraman {\em et al}. \cite{latha}) cosine squared relation of electronic conductance in a biphenyl molecule is verified theoretically within a tight-binding framework. Using Green's function formalism we…
We report low-temperature transport measurements through molecules of Gd metallofullerenes between superconducting suspended electrodes. The presence and number of molecules in the 2 nm-wide gap between electrodes was determined by high…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
The conducting and mechanical properties of a metallic nanowire formed at the junction between two macroscopic metallic electrodes are investigated. Both two- and three-dimensional wires with a W(ide)-N(arrow)-W(ide) geometry are modelled…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
By means of an envelope function analysis, we perform a numerical investigation of the conductance behavior of a graphene structure consisting of two regions (dots) connected to the entrance and exit leads through constrictions and…
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret…
Although it was demonstrated that discrete molecular levels determine the sign and magnitude of the thermoelectric effect in single-molecule junctions, full electrostatic control of these levels has not been achieved to date. Here, we show…
Networks of nanowires and nanosheets are important for many applications in printed electronics. However, the network conductivity and mobility are usually limited by the inter-particle junction resistance, a property that is challenging to…
This paper reports the experimental, analytical, and numerical study of resistive-nanoindentation tests performed on gold samples (bulk and thin film). First, the relevant contributions to electrical contact resistance are discussed and…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…