Related papers: Elongated element as a model of point contact in i…
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or…
We describe a method for creating atomic-scale electric contacts. A metal source is deposited on two insulating substrates separated by a 70 nm gap. Electric conductance across the gap is monitored, while protrusions from the bulk extend…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…
The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic polarization potential into the atomistic single particle Schr\"odinger equation. We…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Two electrons in a quantum dot repel each other: their interaction can be characterized by a positive interaction energy. From the theory of superconductivity, we also know that mechanical vibrations of the crystal lattice can make the…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
Electrons in condensed matter may transition into a variety of broken-symmetry phase states due to electron-electron interactions. Applying diverse mean-field approximations to the interaction term is arguably the simplest way to identify…
We study ions in a nanotrap, where the electrodes are nanomechanical resonantors. The ions play the role of a quantum optical system which acts as a probe and control, and allows entanglement with or between nanomechanical resonators.
We study the entangling power of a nanoelectromechanical system (NEMS) simultaneously interacting with two separately trapped ions. To highlight this entangling capability, we consider a special regime where the ion-ion coupling does not…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
We investigate the complexation of a highly charged sphere with a long flexible polyelectrolyte, \textit{both negatively charged} in salt free environment. Electroneutrality is insured by the presence of divalent counterions. Using…
Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…
The problem of noninteracting electrons in the presence of annealed magnetic disorder, in addition to nonmagnetic quenched disorder, is considered. It is shown that the proper physical interpretation of this model is one of electrons…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…