Related papers: Evolution in the structural and bonding properties…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…
The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
Characteristic features of soliton-comb structures in optical microresonators are investigated in normal and anomalous dispersion regimes, when the detuning parameter is varied over a broad range of values. The study rests on the assumption…
Phase diagrams are the most reliable way of predicting phase changes in a system. In this work, we create the phase diagram of the Ga(20-x)Al(x)+ bimetallic cluster system, for which the monometallic clusters display greater-than- bulk…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
We consider the interaction of electromagnetic radiation of arbitrary polarization with multi-level atoms in a self-consistent manner, taking into account both spatial and temporal dependencies of local fields. This is done by numerically…
We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a…
In this study atom probe tomography was used to investigate the microstructure of AA2198 (Al-1.35Cu-3.55Li-0.29Mg-0.08Ag) over a range of ageing conditions to examine the evolution of phases in the alloy, in particular aiming to reveal the…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially…
We study gravitational clustering of mass points in three dimensions with random initial positions and periodic boundary conditions (no expansion) by numerical simulations. Correlation properties are well defined in the system and a sort of…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
This paper explores the cluster algebra structure of the moduli space $\mathscr{A}_{\mathrm{SL}_{n+1},\mathbb{S}}$ of twisted $\mathrm{SL}_{n+1}$-local systems on a surface. We derive general recurrence relations for cluster variables…
The distinctions in the mass spectra of large sodium (Na_N) and aluminum (Al_N) clusters are discussed. A semiclassical method is used to describe the shell effects within a spherical jellium model. It allows one to analyze the relative…