Related papers: Magic Numbers of Silicon Clusters
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
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…
Rich populations of clusters have been observed after femtosecond laser ablation of bulk silicon in vacuum. Size and velocity distributions of the clusters as well as their charge states have been analyzed by reflectron time-of-flight mass…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
We present the first detailed classification of the structures of Class 0 cores in a high resolution simulation of a giant molecular cloud. The simulated cloud contains 10^4 solar masses and produces over 350 cores which allows for…
A model of arsenic clustering in silicon is proposed and analyzed. The main feature of the proposed model is the assumption that negatively charged arsenic complexes play a dominant role in the clustering process. To confirm this…
At low temperatures, colloidal particles with short-range attractive and long-range repulsive interactions can form various periodic microphases in bulk.In this paper, we investigate the self-assembly behaviour of colloids with competing…
We review our Al adsorption experiments on the tenfold-symmetry surface of the decagonal Al-Co-Ni quasicrystal and present computational simulations of adsorption on a structural model based on a fundamental Al-Co cluster with 20 \AA…
Extra-terrestrial polymers of glycine with iron have been characterized by mass spectrometry to have a core mass of 1494Da with dominant rod-like variants at m/z 1567 and m/z 1639 [1]. Several principal macro-structural morphologies are…
Using a set of ROSAT HRI deep pointings, we investigate the presence of small-scale structures in the central regions of clusters of galaxies. Our sample comprises 23 objects up to z=0.32, 13 of them known to host a cooling flow. Structures…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
The structure of finite self-assembling systems depends sensitively on the number of constituent building blocks. Recently, it was demonstrated that hard sphere-like colloidal particles show a magic number effect when confined in spherical…
We construct models of molecular clouds that are considered as ensembles of transient cores. Each core is assumed to develop in the background gas of the cloud, grow to high density and decay into the background. The chemistry in each core…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
We evaluate the optical gap and Stokes shift of several candidate 1 nm silicon nanocrystal structures using density functional and quantum Monte Carlo (QMC) methods. We find that the combination of absorption gap calculations and Stokes…
Colloidal molecules are designed to mimic their molecular analogues through their anisotropic shape and interactions. However, current experimental realizations are missing the structural flexibility present in real molecules thereby…