Related papers: Structure and Bonding in Small Neutral Alkali-Hali…
The densities in the outer regions of clusters of galaxies are very low, and the collisional timescales are very long. As a result, heavy elements will be under-ionized after they have passed through the accretion shock. We have studied…
The formation of colloidal gels is strongly dependent on the volume fraction of the system and the strength of the interactions between the colloids. Here we explore very dilute solutions by the means of numerical simulations, and show…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
The structures of free-standing zirconium nanowires with 0.6$-$2.8 nm in diameter are systematically studied by using genetic algorithm simulations with a tight-binding many body potential. Several multi-shell growth sequences with…
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the surface shell and creating a vacancy in the center of the…
The crystal structure, resistivity, and magnetic susceptibility of the Li2Ir1-xRuxO3 (x = 0-1) polycrystals have been investigated. We found that the parent antiferromagnetic phase disappears for x > 0.2 and bond dimers appear in the…
We study the carbon-dope aluminum clusters by using time-of-flight mass spectrum experiments and {\em ab initio} calculations. Mass abundance distributions are obtained for anionic aluminum and aluminum-carbon mixed clusters. Besides the…
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
The paper presents the results of the experimental study of polarization bremsstrahlung profile halfwidth performed on free xenon clusters with various atom numbers. We used 0.7- and 0.3-keV electrons to excite mainly the core and the…
The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
We determine the structure and energetics of complexes of the linear OCS molecule with small numbers of para-hydrogen molecules, N=1-8, using zero temperature quantum Monte Carlo methods. Ground state calculations are carried out with…
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 molecular coordination complex NiI$_2$(3,5-lut)$_4$ [where (3,5-lut) $=$ (3,5-lutidine) $=$ (C$_7$H$_9$N)] has been synthesized and characterized by several techniques including synchrotron X-ray diffraction, ESR, SQUID magnetometry,…
The mechanism of multivalent counterion-induced bundle formation by filamentous actin (F-actin) is studied using a coarse-grained model and molecular dynamics simulation. Real diameter size, helically ordered charge distribution and twist…
The $s_{i}={1/2}$ nearest neighbor antiferromagnetic Heisenberg model is considered for spins sitting on the vertices of clusters with the connectivity of fullerene molecules and a number of sites $n$ ranging from 24 to 32. Using the…
Magic numbers in finite particle systems correspond to specific system sizes that allow configurations with low free energy, often exhibiting closed surface shells to maximize the number of nearest neighbors. Since their discovery in atomic…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…