Related papers: Pulling gold nanowires with a hydrogen clamp
Helium nanodroplets are widely used as a cold, weakly interacting matrix for spectroscopy of embedded species. In this work we excite or ionize doped He droplets using synchrotron radiation and study the effect onto the dopant atoms…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics that if the environment is chlorine-rich enough, the…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…
We report the electrical detection of captured gases through measurement of the tunneling characteristics of gas-mediated molecular junctions formed across nanogaps. The gas sensing nanogap device consists of a pair of vertically stacked…
The conducting and thermodynamic properties of ballistic metallic nanocontacts with smooth shapes are investigated. All properties are related to the electronic scattering matrix, which is evaluated in the WKB approximation for independent…
We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in…
Molecular hydrogen was pressurized in a diamond anvil cell at temperatures between 5 and 83 K. At a sufficiently high pressure, estimated to be between 477 to 491 GPa, hydrogen became metallic, determined by its reflectance in the near…
In the catalytic addition of water to propyne the Au(III) catalyst is not stable under non-relativistic conditions and dissociates into a Au(I) compound and Cl2. This implies that one link in the chain of events in the catalytic cycle is…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
We investigate theoretically the switching characteristics of semiconducting carbon nanotubes connected to gold electrodes under an external (gate) electric field. We find that the external introduction of holes is necessary to account for…
Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au10, Au20, Au30, Au50. Nanoscale gold…
Energy- and resource-efficient electrocatalytic water splitting is of paramount importance to enable sustainable hydrogen production. The best bulk catalyst for the hydrogen evolution reaction (HER), i.e., platinum, is one of the scarcest…
Sliding friction between crystal lattices and the physics of cold ion traps are so far non-overlapping fields. Two sliding lattices may either stick and show static friction or slip with dynamic friction; cold ions are known to form static…
Very recent observation of superconductivity in both transport (resistance versus temperature) and magnetization (Zero field cooled) at around 235 K has obviously raised many eyebrows. The experimental fraternity in particular is more…
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…
Harvesting non-equilibrium hot carriers from photo-excited metal nanoparticles has enabled plasmon-driven photochemical transformations and tunable photodetection with resonant nanoantennas. Despite numerous studies on the ultrafast…