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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…

We study the conductance of an interconnect between two graphene leads formed by a single-atom carbon chain. Its dependence on the chemical potential and the number of atoms in the chain is qualitatively different from that in the case of…

Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy and shot noise compared with calculations provide…

We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near…

We study the interplay between strong electron-electron and electron-phonon interactions within a two-orbital molecule coupled to metallic leads, taking into account Holstein-like coupling of a local phonon mode to the molecular charge as…

In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…

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…

Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…

Our analysis of the contact formation processes undergone by Au, Ag and Cu nanojunctions, reveals that the distance at which the two closest atoms on a pair of opposing electrodes jump into contact is, on average, two times longer for Au…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…

We examine the conductance properties of a chain of Na atoms between two metallic leads in the limit of low bias. Resonant states corresponding to the conductance channel and the local charge neutrality condition cause conductance…

The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…

Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…

We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…

Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal-molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular…

We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…

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…

Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…