Related papers: A model metal potential exhibiting polytetrahedral…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
By studying the structures of clusters bound by a model potential that favours polytetrahedral order, we find a previously unknown series of `magic numbers' (i.e. sizes of special stability) whose polytetrahedral structures are…
A remarkable orbital quadrupole magnetic resonance, so-called twist mode, is predicted in alkali metal clusters where it is represented by $I^{\pi}=2^-$ low-energy excitations of valence electrons with strong M2 transitions to the ground…
The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…
We develop a theory to investigate how geometrically frustrated clusters that become decorated affect the Cluster Spin Glass phase. The cluster structure is assumed to be a tetrahedron composed of Ising spins with z-anisotropy placed at its…
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…
The pressure profiles of the Intracluster Plasma in galaxy clusters show a wide variance when observed in X rays at low redshifts z<0.2. We find the profiles to follow two main patterns, featuring either a steep or a shallow shape…
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…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution…
Recent work based on a global measurement of the ICM properties find evidence for an increase of the iron abundance in galaxy clusters with temperature around 2-4 keV. We have undertaken a study of the metal distribution in nearby clusters…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
We study $\alpha$-cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective inter-nucleon force including finite-range…
In the first paper in this series, we proposed a new framework in which to model the chemical evolution of globular clusters. This model, is predicated upon the assumption that clusters form within an interstellar medium enriched locally by…
Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au10, Au20, Au30, Au50. Nanoscale gold…
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…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
The abundance of alpha elements and iron in stars of globular clusters shows the composition of the gaseous medium, in which they have been formed. In the present paper, we discuss a possibility to consider dense clouds of circumgalactic…
Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…