Related papers: Partial Ionic Bonding in Homogeneous Sodium Cluste…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
The neutralization of low energy Na$^+$ and Li$^+$ ions scattered from Au nanoclusters formed by deposition onto oxide surfaces decreases as the cluster size increases. An explanation for this behavior is provided here, which is based on…
The fission of highly charged sodium clusters with fissilities X>1 is studied by {\em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+}…
We estimate rate coefficients for charge transfer between neutral hydrogen and helium and moderate to highly ionized heavy elements. Although charge transfer does not have much influence on hot collisionally ionized plasmas, its effects on…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
We show, with an example of Na_92, that for jellium metal clusters the interference of fast electron-waves emitted from equivalent sites on the cluster edge produces monochromatic oscillations in all photoionization observables as a…
The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is…
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. While much evidence has…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
In the study of ion-atom interactions, the ion often remain trapped during the experiments. However, the effects of the trapping potential of the ion on ion-neutral interactions remain largely unexplored. Although trap-assisted ion-neutral…
We discuss a new mechanism for the electron capture in fast ion-atom collisions. Similarly like in the radiative capture, where the electron transfer occurs due to photon emission, within the mechanism under consideration the electron…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
We propose ways to create and detect fractionally charged excitations in \emph{integer} quantum Hall edge states. The charge fractionalization occurs due to the Coulomb interaction between electrons propagating on different edge channels.…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…