相关论文: Model Calculations for Copper Clusters on Gold Ele…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom embedded in Cu clusters on Cu(111) exhibits…
Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…
A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball…
An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on…
We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Emphasis is given on the spin moments, and their dependence on cluster size and shape. We…
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…
We developed a technique to determine suitable spin models for small embedded clusters of arbitrary geometry by combining the spin-cluster expansion with the relativistic disordered local moment scheme. We present results for uncovered and…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
Au nanoparticles, prepared by thermal evaporation under high vacuum condition on Si substrate, are irradiated with Au ions at different ion energies. During ion irradiation, embedding of nanoparticles as well as ejection of nano-clusters is…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Collision processes between two gold clusters are investigated using classical molecular dynamics in combination with embedded atom (EA) potentials, after checking the reliability of EA results by contrasting them with first principles…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
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…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…