相关论文: Density-functional theory study of ionic inhomogen…
Whilst X-rays and Sunyaev-Zel'dovich observations allow to study the properties of the intra-cluster medium (ICM) of galaxy clusters, their gravitational potential may be constrained using strong gravitational lensing. Although being…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…
A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters…
Cool cluster cores are in global thermal equilibrium but are locally thermally unstable. We study a nonlinear phenomenological model for the evolution of density perturbations in the ICM due to local thermal instability and gravity. We have…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
The distribution of metals in the intra-cluster medium encodes important information about the enrichment history and formation of galaxy clusters. Here we explore the metal content of clusters in IllustrisTNG - a new suite of galaxy…
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…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters $c_{v}$ (relative concentration…
The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab initio Perturbed Ion (aiPI) model and a restricted structural…