Related papers: Partial Ionic Bonding in Homogeneous Sodium Cluste…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
Individual colloids often carry a charge as a result of the dissociation (or adsorption) of weakly-ionized surface groups. The magnitude depends on the precise chemical environment surrounding a particle, which in a concentrated dispersion…
We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
Recent developments in higher-order topological phases have elucidated on the relationship between nontrivial multipole moments in the bulk and the emergence of fractionally quantized charges at the boundary. Here, we put on the table a…
Extensive Monte Carlo simulations and scaling arguments are used to study the colloidal charge reversal. The critical colloidal surface charge density $\sigma_c$ at which the reversal first appears is found to depend strongly on the ionic…
In partially ionized plasma, where ions can be in different ionization states, each charge state can be described as a different fluid for the purpose of multi-ion collisional transport. In the case of two charge states, transport pushes…
Electrostatic interactions play an important role in numerous self-assembly phenomena, including colloidal aggregation. Although colloids typically have a dielectric constant that differs from the surrounding solvent, the effective…
We investigate the equilibrium charge distribution along a single annealed polyelectrolyte chain under different conditions. The coupling between the conformation of the chain and the local charge distribution is described for various…
Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
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…
Plasma-boundaries floating in an ionized gas are usually negatively charged. They accumulate electrons more efficiently than ions which leads to the formation of a quasi-stationary electron film at the boundaries. We propose, in a…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
By means of first-principles methods we analyze the optical response of transparent dense sodium as a function of applied pressure. We discover an unusual kind of charge-transfer exciton that proceeds from the interstitial distribution of…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
We study the effect of dielectric inhomogeneities on the interaction between two planparallel charged surfaces with oppositely charged mobile charges in between. The dielectric constant between the surfaces is assumed to be different from…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…