Related papers: Current-induced bond rupture in single-molecule ju…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
A theory for light-induced current by strong optical pulses in molecular-tunneling junctions is described. We consider a molecular bridge represented by its highest occupied and lowest unoccupied levels, HOMO and LUMO, respectively. We take…
Single-molecule mechanical manipulation has enabled the quantitative understanding of the kinetics of bond ruptures as well as protein unfolding mechanism. Single-molecule experiments with theoretical models have allowed one to gain insight…
Coupled electronic and nuclear motions govern chemical reactions, yet disentangling their interplay during bond rupture remains challenging. Here we follow the light-induced fragmentation of Br$_2$ using a coincidence-based multi-messenger…
We investigate the influence of vibrational phonon modes on the entanglement through a quantum dot molecule under the bias voltage-driven field. The molecular quantum dot system can be realized by coupled quantum dots in the middle of the…
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…
We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…
We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…
Conductance measurements of a molecular wire, contacted between an epitaxial molecule-metal bond and the tip of a scanning tunneling microscope, are reported. Controlled retraction of the tip gradually de-hybridizes the molecule from the…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions, both before the formation, and after the rupture of the junctions. Two dimensional…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
The effect of electronic current on the atomic motion still poses many open questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced non-conservative forces (NC) and Berry-phase…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
We investigate chemical bond formation and conductance in a molecular C60-junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
This work deals with the computation of industry-relevant bond wire failure probabilities in microelectronic packages. Under operating conditions, a package is subject to Joule heating that can lead to electrothermally induced failures.…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
The theory of dynamical Coulomb blockade is extended to tunneling elements driven by a time-dependent voltage. It is shown that for standard set-ups where an external voltage is applied to a tunnel junction via an impedance, time-dependent…
We unravel the critical role of vibrational mode softening in single-molecule electronic devices at high bias. Our theoretical analysis is carried out with a minimal model for molecular junctions, with mode softening arising due to…