相关论文: Evolution of electronic and ionic structure of Mg-…

We show that metastable ring-shaped clusters can be constructed from two-dimensional quantum droplets in systems described by the Gross-Pitaevskii equations augmented with Lee-Huang-Yang quantum corrections. The clusters exhibit dynamical…

We present initial results from the first 3-dimensional numerical magnetohydrodynamical (MHD) simulations of magnetic field evolution in merging clusters of galaxies. Within the framework of idealized initial conditions similar to our…

Large-scale shell-model calculations have been performed to study the nuclear structure properties of Hg isotopes with mass varying from $A=193$ to $A=200$. The shell-model calculations are carried out in the 50 $\leq Z \leq$ 82 and 82 $…

Magnetization dynamics in the system of magnetic nanoclusters with randomly distributed properties are studied by means of computer simulations. The main attention is paid to the possibility of coherent magnetization reversal from a…

Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…

The electronic structure of the lithium atom in a strong magnetic field 0 <= gamma <= 10 is investigated. Our computational approach is a full configuration interaction method based on a set of anisotropic Gaussian orbitals that is…

Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…

We perform extensive Molecular Dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions $\zeta$. We compare neutral and charged microgels, where we consider charges…

The basic principles of self-organization of one-component charged particles, confined in disk and circular parabolic potentials, are proposed. A system of equations is derived, that allows us to determine equilibrium configurations for an…

Aims. We aim to provide constraints on evolutionary scenarios in clusters. One of our main goals is to understand whether, as claimed by some, the cool core/non-cool core division is established once and for all during the early history of…

A Self Consistent Field Theory description of equilibrium, but non uniform, configurations adopted by semi flexible liquid crystal molecules is presented. Two cases are considered, isotropic-nematic phase boundaries, and topological defects…

When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…

Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…

The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…

The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…

In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by…

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…

To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…

We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the…