Related papers: Identifying structural patterns in `disordered' me…
We give evidence that particles interacting via the simple, radially symmetric square-shoulder potential can self-organize in highly complex, low-symmetry lattices, forming thereby clusters, columns, or lamellae; only at high pressure…
The relationship between the deformed harmonic oscillator and the formation of molecular cluster structures, whereby valence neutrons are exchanged between cluster cores, is examined. It is found that there is a strong connection between…
We present a field theory for a structurally disordered magnetic system coupled to a metallic environment near a quantum critical point. We show that close to the magnetic quantum critical point droplets are formed due to the disorder and…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
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 perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
Cluster structures of excited $^{10}$Be states are investigated with a hybrid model of dineutron condensate wave functions and $^6$He+$\alpha$ cluster wave functions. Two kinds of cluster states are theoretically suggested a few MeV above…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
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…
While isovalent doping of GaAs (e.g. by In) leads to a repulsion between the solute atoms, two Cr, Mn, or Fe atoms in GaAs are found to have lower energy than the well-separated pair, and hence attract each other. The strong bonding…
The structure of defect clusters formed in a displacement cascade plays a significant role in the micro-structural evolution during irradiation. Molecular dynamics simulations have been widely used to study collision cascades and subsequent…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
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…
We study the clustering properties of galaxy clusters expected to be observed by various forthcoming surveys both in the X-ray and sub-mm regimes by the thermal Sunyaev-Zel'dovich effect. Several different background cosmological models are…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
We investigate the internal structure of clusters of galaxies in high-resolution N-body simulations of 4 different cosmologies. There is a higher proportion of disordered clusters in critical-density than in low-density universes, although…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…