Related papers: Crossover between ionic/covalent and pure ionic bo…
This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…
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…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
A ferromagnetic coupling between localized Mn spins was predicted in a series of \textit{ab initio} and tight binding calculations and experimentally verified for the dilute magnetic semiconductor Ga$_{1-x}$Mn$_x$N. In the limit of small Mn…
We report the higher order cumulants and their ratios for baryon, charge and strangeness multiplicity in canonical and grand-canonical ensembles in ideal thermal model including all the resonances. When the number of conserved quanta is…
Pair fluctuation theory has been used to study the crossover from the weak coupling BCS theory to the strong coupling Bose Einstein Condensation. The effect of fluctuations has been studied over the whole crossover regime. It has been shown…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
We study the quantum transition from a strongly correlated metal, with heavy fermionic quasiparticles, to a metal with commensurate charge or spin density wave order. To this end, we introduce and numerically analyze a large dimensionality…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
We study meson-meson interactions using an extended $q^2\bar{q}^2(g)$ basis that allows calculating coupling of an ordinary meson-meson system to a hybrid-hybrid one. We use a potential model matrix in this extended basis which at quark…
We study the correlation between balance energy and transition energy of fragment in heavy-ion collisions for different systems at incident energies between 40 and 1200 MeV/nucleon using an isospin-dependent quantum molecular dynamics…
The disassembly of molecular clusters $(N_2)_n$ ($n$=50-3000) in strong optical fields is investigated using two-dimensional time-of-flight spectrometry. Very highly charged ions are formed with a two-component energy distribution. A…
Using confocal-microscopy we investigate the structure of binary mixtures of colloidal hard spheres with size ratio q=0.61. As a function of the packing fraction of the two particle species, we observe a marked change of the dominant…
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass…
Thermodynamic properties of charge-stabilised colloidal suspensions depend sensitively on the effective charge of the macroions, which can be substantially lower than the bare charge in the case of strong counterion-macroion association. A…