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One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches (or nanocontacts) is one of such attractive applications. Nevertheless, the…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of 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…
We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…
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…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
The low conductance of nickel atomic junctions in the hydrogen environment is studied using the nonequilibrium Green's function theory combined with first-principles calculations. The Ni junction bridged by a $H_2$ molecule has a…
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
A new concept of an electromechanical nanodynamometer based on the relative displacement of layers of bilayer graphene is proposed. In this nanodynamometer, force acting on one of the graphene layers causes the relative displacement of this…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
Metal/two-dimensional carbon junctions are characterized by using a nanoprobe in an ultrahigh vacuum environment. Significant differences were found in bias voltage (V) dependence of differential conductance (dI/dV) between edge- and…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…