Related papers: Formation and Evolution of Single Molecule Junctio…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
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…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…
Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and…
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…
Molecular-scale components are expected to be central to nanoscale electronic devices. While molecular-scale switching has been reported in atomic quantum point contacts, single-molecule junctions provide the additional flexibility of…
We have studied experimentally the phenomena of jump-to-contact (JC) and jump-out-of-contact (JOC) in gold electrodes. JC can be observed at the first contact when the two metals approach each other while JOC occurs in the last contact…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-benzene-1,4-dithiolate-Au junctions. We compare the behavior…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
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…
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…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…