Related papers: Emergence of Bulk CsCl Structure in (CsCl)nCs+ Clu…
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…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We study the formation of the photonic band structure in small clusters of dielectric spheres. The first signs of the band structure, an attribute of an infinite crystal, can appear for clusters of 5 particles. Density of resonant states of…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
We study the carbon-dope aluminum clusters by using time-of-flight mass spectrum experiments and {\em ab initio} calculations. Mass abundance distributions are obtained for anionic aluminum and aluminum-carbon mixed clusters. Besides the…
The isostructural series of $S=1$ quantum magnets Cs$_{1-x}$Rb$_{x}$FeCl$_{3}$ is investigated, using both thermodynamic measurements and inelastic neutron scattering experiments. It is found that increasing Rb content the system evolves…
Group IV heavy elements atomic layers are expected to show an interesting physical properties due to their large spin-orbit coupling (SOC). Using density functional theory (DFT) calculations with/without SOC we investigate the variation of…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
It has recently been suggested that an exactly solvable problem characterized by a new quantum number may underlie the electronic shell structure observed in the mass spectra of medium-sized sodium clusters. We investigate whether the…
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Results for the regular CdS quantum dots could be modelled as a…
A new way of probing the large-scale structure of the universe is proposed. Space is partitioned into cells the shape of rhombic dodecahedron. The cells are labelled ``filled'' or ``empty'' according as they contain galaxies or not. The…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
We argue that 2D dodecagonal spherical quasicrystalls (QCs) will be discovered in the nearest future and investigate how the planar QC order becomes compatible with the spherical geometry. We show that the appearance of curvature-induced…
A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
We investigate the dependence of cluster abundance $n(>M,r_{cl})$, i.e., the number density of clusters with mass larger than $M$ within radius $r_{cl}$, on scale parameter $r_{cl}$. Using numerical simulations of clusters in the CDM…
Fundamental theories and models of many-body physics can be probed in experiments on ultracold atoms held in place by electromagnetic fields. In particular, of considerable interest are systems under curved confinement, since they can yield…