Related papers: Planar and cagelike structures of gold clusters: D…
We present new empirical estimates of the Delta V_HB_bump parameter for 15 Galactic globular clusters (GGCs) using accurate and homogeneous ground-based optical data. Together with similar evaluations available in the literature, we ended…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
It has been a long-standing open question why observed globular cluster (GC) populations of different metallicities differ in their ages and spatial distributions, with metal-poor GCs being the older and radially more extended of the two.…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
We analyzed global properties, radial profiles and 2D maps of the metal abundances and temperature in the cool core cluster of galaxies Hydra A using a deep XMM-Newton exposure. The best fit among the available spectral models is provided…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…
The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…
Gold nanoclusters possess multiple competing structural motifs with small energy differences, enabling structural coexistence and interconversion. Using a high-accuracy machine learned potential trained on some 20'000 density functional…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
The neutralization of low energy Na$^+$ and Li$^+$ ions scattered from Au nanoclusters formed by deposition onto oxide surfaces decreases as the cluster size increases. An explanation for this behavior is provided here, which is based on…
Traditionally, the condensation sequence of circumstellar dust is predicted based on the thermodynamic stabilities of specific condensates in the macroscopic bulk phase. However, at the (sub-)nanometer scale clusters with non-crystalline…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This…
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the energetics of H_2 dissociativ e adsorption on and associative…
We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…