Related papers: Theoretical Study of Small (NaI)n Clusters
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
In this study we use simulations of 128$^3$ particles to study the ellipticity and orientation of clusters of galaxies in N-body simulations of differing power-law initial spectra (P(k) \propto k^n ,n = +1, 0, -1, -2$), and density…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
A methodology is developed to identify clusters in a bulk phase which are topologically equivalent to certain reference clusters. The selected reference clusters are the Morse clusters with 13 or less atoms and the 13 atom clusters found in…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
The mechanical, optical, and chemical properties of a wide variety of soft materials are enabled and constrained by their bulk structure. How this structure emerges at small system sizes during self-assembly has been the subject of decades…
We report on the electrostatic complexation between oppositely charged polymers and inorganic nanoparticles investigated by static and dynamical light scattering. The nanoparticles put under scrutiny were citrate-coated nanocrystals of…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
We present here our shape analysis method for a sample of 76 Galactic HII regions from MAGPIS 1.4 GHz data. The main goal is to determine whether physical properties and initial conditions of massive star cluster formation is linked to the…
I compare the mass values obtained with data taken from the Arcminute Microkelvin Imager (AMI) radio interferometer system and from the Planck satellite. The former of these uses a Bayesian analysis pipeline that parameterises a cluster in…
Fission of metastable charged univalent metal clusters has been studied on example of Na_{10}^{2+} and Na_{18}^{2+} clusters by means of density functional theory methods. Energetics of the process, i.e. dissociation energies and fission…
The properties of neutral and anionic Pd_N clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7 and a spin…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Depending on the pH value and salt concentration of Al2O3 suspensions different microstructures can form. Especially the clustered one is of major interest for industrial purposes as found in the production of ceramics. In this paper we…
Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…
Helium nanodroplets ("HNDs") are widely used for forming tailor-made clusters and molecular complexes in a cold, transparent, and weakly-interacting matrix. Characterization of embedded species by mass spectrometry is often complicated by…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…