相关论文: Model Calculations for Copper Clusters on Gold Ele…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…

Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…

We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…

We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…

The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…

The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…

A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…

Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on…

The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra and octahedra that are encountered for some magic numbers. The…

Deposition of size-selected metal nanoclusters on a substrate with very low kinetic energy helps to keep the clusters intact with respect to their shape and size as compared to clusters in ight condition. Here we report formation of…

We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…

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…

This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…

Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…

In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…

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…

We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…

Electron holography in a transmission electron microscope was applied to measure the phase shift induced by Au clusters as a function of the cluster size. Large phase shifts Df observed for small Au clusters cannot be described by the…