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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…
Several intramolecular junctions (IMJs) connecting two metallic (11, 8) and (9, 6) carbon nanotubes along their common axis have been realized by using a layer-divided technique to the nanotubes and introducing the topological defects.…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We review data analysis techniques that can be used to study temporal correlations among conductance traces in break junction measurements. We show that temporal histograms are a simple but efficient tool to check the temporal homogeneity…
Recent advances in the experimental growth and control of disordered thin films, heterostructures, and interfaces provide a fertile ground for the observation and characterisation of the collective superconducting excitations emerging below…
Microscopic inhomogeneity within superconducting films is a critical bottleneck hindering the performance and scalability of quantum circuits. All-nitride Josephson Junctions (JJs) have attracted substantial attention for their potential to…
Experimental results showing huge negative differential conductance in gold-hydrogen molecular nanojunctions are presented. The results are analyzed in terms of two-level system (TLS) models: it is shown that a simple TLS model cannot…
We address the quality of electrical contact between carbon nanotubes and metallic electrodes by performing first-principles calculations for the electron transmission through ideal 2- and 3-terminal junctions, thus revealing the physical…
We present results on electromigrated Au nanojunctions broken near the conductance quantum $77.5 \mu$S. At room temperature we find that wires, initially narrowed by an actively-controlled electromigration technique down to a few…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we comprehensively investigate the electronic transport across…
Measurements of interactions between cold molecules and ultracold atoms can allow for a detailed understanding of fundamental collision processes. These measurements can be done using various experimental geometries including where both…
We present an ab-initio method to simulate the current noise in the presence of electron-vibration interactions in atomic and molecular junctions at finite temperature. Using a combination of nonequilibrium Keldysh Green's function…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…