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An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
It is predicted that III-V diluted magnetic semiconductors can exhibit stripe-like modulations of magnetization and carrier concentration. This inhomogeneity results from the strong dependence of the magnetization on the carrier…
The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…
The electron transport in inhomogeneous quasi-one-dimensional conducting channels on the liquid helium surface are studied in the temperature range 0.6-1.5 K. Inhomogeneities are created by charging the substrate on which the conducting…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
Inhomogeneous charge distributions have important repercussions on electrostatic interactions in systems of charged particles but are often difficult to examine theoretically. We investigate how electrostatic interactions are influenced by…
Atoms and molecules attached to rare gas clusters are ionized by an interatomic autoionization process traditionally termed 'Penning ionization' when the host cluster is resonantly excited. Here we analyze this process in the light of the…
We examine the various instabilities of quarter-filled strongly correlated electronic chains in the presence of a coupling to the underlying lattice. To mimic the physics of the (TMTTF)$_2$X Bechgaard-Fabre salts we also include…
Correlations related to local charge conservation provide insight into the creation and evolution of up, down and strange charges in the quark-gluon plasma. Here, the evolution of charge correlations is overlaid onto a hydrodynamic…
We investigate black-body induced energy shifts for low-lying levels of atomic systems, with a special emphasis on transitions used in current and planned high-precision experiments on atomic hydrogen and ionized helium. Fine-structure and…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
The ground-state electron density of a one-dimensional spin-orbit coupled quantum dot with a Zeeman term and strong electron interaction is studied at the fractional helical liquid points. We show that at fractional filling factors…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
The thermodynamics of a charge-asymmetric lattice gas of positive ions carrying charge $q$ and negative ions with charge $-zq$ is investigated using Debye-H\"uckel theory. Explicit analytic and numerical calculations, which take into…
The formation of inter-polyelectrolyte complexes from the association of oppositely charged polymers in an electrolyte is studied. The charged polymers are linear oppositely charged polyelectrolytes, with possibly a neutral block. This…
This work explores the enhancement of ionization clusters around a gold nanoparticle (NP), indicative of the induction of DNA lesions, a potential trigger for cell-death. Monte Carlo track structure simulations were performed to determine…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…