Related papers: Surface structure and solidification morphology of…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
We have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density functional theory. Our results for the binary systems…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
Using molecular-dynamics simulation and finite-element modelling, we simulate nanoindentation into the three principal surfaces -- the (100), (110) and (111) surface -- of Cu and Al. In the elastic regime, the simulation data agree fairly…
Transition metal aluminum nitrides are a technologically important class of multifunctional ceramics, however, the HfAlN system remains largely unexplored. We investigate phase stability, nanostructure design, and mechanical behavior of…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
Scanning tunnelling microscopy has been used to study the formation of a Bi monolayer deposited on the five-fold surface of i-Al70Pd21Mn9. Upon deposition of low sub-monolayer coverages, the nucleation of pentagonal clusters of Bi adatoms…
In situ morphological investigation of the {105} faceted Ge islands on the Si(001) surface (hut clusters) have been carried out using an ultra high vacuum instrument integrating a high resolution scanning tunnelling microscope and a…
Nanoparticle agglomeration in a quiescent fluid is simulated by solving the Langevin equations of motion of a set of interacting monomers in the continuum regime. Monomers interact via a radial, rapidly decaying intermonomer potential. The…
Low-dimensional free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated.…
We use XMM-Newton data of the merging cluster Abell 3667 to analyze its metallicity distribution. A detailed abundance map of the central 1.1x1.1 Mpc region indicates that metals are inhomogeneously distributed in the cluster showing a…
The deliberate control over the spatial arrangement of nanostructures is the desired goal for many applications as e.g. in data storage, plasmonics or sensor arrays. Here we present a novel method to assist the self-assembly process of…
We study the clustering structure and the internal or sub-structure of clusters in $^{112-122}$Ba nuclei within the framework of relativistic mean field theory in an axially deformed cylindrical co-ordinate. We calculate the total density…
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…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
The self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems such as nanoparticles of 10 nm. Stable (sqrt(7) X…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…