相关论文: Structure and Bonding in Small Neutral Alkali-Hali…

The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…

Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…

A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the…

Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…

Hybrid perovskites with mixed organic cations such as methylammonium and formamidinium have attracted interest due to their improved stability and capability to tune their properties varying the composition. In this work we report on the…

Unconcatenated, unknotted polymer rings in the melt are subject to strong interactions with neighboring chains due to the presence of topological constraints. We study this by computer simulation using the bond-fluctuation algorithm for…

We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…

The ground state of alkali metals when the particle size decreases from bulk to nanometric atomic clusters is inevitably accompanied by quantum effects that can suppress their pristine metallic state. We demonstrate that the metallic nature…

Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…

A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…

Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary to previous studies on cationic V, Nb and Ta clusters,…

Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…

Antagonistic salts are composed of hydrophilic and hydrophobic ions. In a mixture solvent (water-oil) such ion pairs are preferentially attracted to water or oil, giving rise to a coupling between the charge density and the composition.…

Measurements of the helium-cluster breakup and neutron removal cross sections for neutron-rich Be isotopes A=10-12,14 are presented. These have been studied in the 30 to 42 MeV/u energy range where reaction measurements are proposed to be…

Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail.…

We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…

The structural relaxations of a dense, binary mixture of charged hard spheres are studied using the Mode Coupling Theory (MCT). Qualitative differences to non--ionic systems are shown to result from the long--range Coulomb interaction and…

We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge…

Using a set of ROSAT HRI deep pointings, we investigate the presence of small-scale structures in the central regions of clusters of galaxies. Our sample comprises 23 objects up to z=0.32, 13 of them known to host a cooling flow. Structures…

A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply…