Related papers: Planar Structures of Medium-Sized Gold Clusters Be…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, closed packed 2D…
Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of ${\rm Cu_{64.5}Zr_{35.5}}$ alloy during the cooling in a wide range of cooling rates $\gamma\in(1.5\cdot 10^{9},10^{13})$ K/s.…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
We investigate the thermodynamic and chemical structure of the intracluster medium (ICM) across a statistical sample of 20 galaxy clusters analysed with the Chandra X-ray satellite. In particular, we focus on the scaling properties of the…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
We present results on electromigrated Au nanojunctions broken near the conductance quantum $77.5 \mu$S. At room temperature we find that wires, initially narrowed by an actively-controlled electromigration technique down to a few…
The interplay between strong Coulomb interactions and randomness has been a long-standing problem in condensed matter physics. According to the scaling theory of localization, in two-dimensional systems of noninteracting or weakly…
Steady state dynamics of clustering, long range order, and inelastic collapse are experimentally observed in vertically shaken granular monolayers. At large vibration amplitudes, particle correlations show only short range order like…
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like…
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 examine the structure and dynamics of small isolated $N$-particle clusters interacting via short-ranged Morse potentials. "Ideally preprared ensembles" obtained via exact enumeration studies of sticky hard sphere packings serve as…
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…