Related papers: Structure of binary clusters: are icosahedra relev…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…
A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply…
The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
Quasicrystals are fascinating structures, characterized by strong positional order but lacking the periodicity of a crystal. In colloidal systems, quasicrystals are typically predicted for particles with complex or highly specific…
The transition from cluster structures to extremely elongated ellipsoidal shapes and nuclear molecules in light $A=12-50$ $(N \sim Z)$ nuclei has been studied within the framework of covariant density functional theory. Nodal structure of…
We show that binary mixtures of Bose-condensates of alkali atoms have a great variety of ground state and vortex structures which can be accessed experimentally by varying the particle numbers of different alkalis. We have constructed a…
We present the results of simulation studies of a model binary metal-metalloid alloy in which we characterize and explain the local coordination structure, the intermediate structure associated with the packing of these coordination…
On the basis of an extended antisymmetrized molecular dynamics calculation, we study the cluster structure and the of the 0+ and 1- states of 18O. We discuss that several different kinds of cluster states appear in the excitation spectrum,…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials. Structures based upon the Mackay icosahedra predominate for both potentials, and the magic numbers for the…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
We summarize the results of recent theoretical work on the dynamical evolution of globular clusters containing primordial binaries. Even a very small initial binary fraction (e.g., 10%) can play a key role in supporting a cluster against…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
An approximate but straight forward projection method to molecular many alpha-particle states is proposed and the overlap to the shell model space is determined. The resulting space is in accordance with the shell model, but still contains…
Connecting the collective behavior of disordered systems with local structure on the particle scale is an important challenge, for example in granular and glassy systems. Compounding complexity, in many scientific and industrial…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…