Related papers: Structural and Electronic Properties of Small Neut…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…
In this review, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator -- likely being the most studied example for the many-body…
Gamma - Iron Oxide prepared by sol -gel process was used to produce nanocomposites with polyaniline of varying aniline concentrations. TEM shows the presence of chain like structure for lower polyaniline concentration. The room temperature…
In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5), corresponding to valence transitions. Geometry optimization of…
The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear magnetic structures was applied on Mn and Cr ad-clusters deposited on the Ni(111) surface. By considering various dimers, trimers and tetramers, a large amount of…
This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio…
This contribution illustrates the study of galaxy clusters as astrophysical laboratories as well as probes for the large-scale structure of the Universe. Using the REFLEX Cluster Survey, the measurement of the statistics of the large-scale…
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…
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…
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…
We perform large shell model calculations for Calcium isotopes in the full fp shell by using the realistic Kuo-Brown interaction. The Calcium isotopes are especially interesting because the nearest-neighbour spacing distribution P(s) of…
The adsorption of carbon monoxide on neutral iridium clusters in the size range of n = 3 to 21 atoms is investigated with infrared multiple photon dissociation spectroscopy. For each cluster size only a single v(CO) band is present with…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
The dynamics and thermodynamics of melting in two-dimensional Coulomb clusters is revisited using molecular dynamics and Monte Carlo simulations. Several parameters are considered, including the Lindemann index, the largest Lyapunov…
This study investigates the influence of $\alpha$-cluster structures in relativistic light nuclear collisions. Using a cluster framework, I extract the characteristics of the nucleonic configurations of $^{16}$O and $^{20}$Ne as predicted…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…