相关论文: Evolution of electronic and ionic structure of Mg-…
Coherent topologically close-packed nanoplates in magnesium alloys can effectively improve strength and creep resistance.However, the formation mechanisms of several metastable TCP nanoplates remain unclear, and the traditional…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
Self-assembly of structures from vertically aligned, charged dust particle bundles within a glass box placed on the lower, powered electrode of a RF GEC cell were produced and examined experimentally. Self-organized formation of…
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…
Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The…
Owing to their exceptional chemical and electronic tunability, metal-organic frameworks can be designed to develop magnetic ground states making a range of applications feasible, from magnetic gas separation to the implementation of…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
We have employed the relativistic coupled cluster theory to calculate the magnetic dipole and electric quadrupole hyperfine constants for the ground and low lying excited states of singly ionized magnesium. Comparison with experimental and…
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…
Observed metal abundances in the intracluster medium (ICM) of galaxy groups and clusters, $Z_{ICM}$, exceed what is expected from present-day stellar populations alone. Galaxy clusters are presumed to be near closed-box systems, allowing…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We present a comparison between simulation results and X-ray observational data on the evolution of the metallicity of the intra-cluster medium (ICM). The simulations of galaxy clusters were performed with the Tree-SPH Gadget2 code that…
While photodissociation of molecular systems has been extensively studied, the photoinduced formation of chemical bonds remains largely unexplored. Especially for larger aggregates, the electronic and nuclear dynamics involved in the…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
The properties of neutral and anionic Pd_N clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7 and a spin…
We present a study on the origin of the metallicity evolution of the intra-cluster medium (ICM) by applying a semi-analytic model of galaxy formation to N-body/SPH (smoothed particle hydrodynamic) non-radiative numerical simulations of…