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

Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…

In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…

We simulate the melting of a 71 A diameter cluster of Cu. At low temperatures the crystal exhibits facets. With increasing temperatures the open facets pre-melt, the melted regions coalesce into a liquid envelope containing a crystalline…

Size-selected silver clusters on Ag(111) were fabricated with the tip of a scanning tunneling microscope. Unoccupied electron resonances give rise to image contrast and spectral features which shift toward the Fermi level with increasing…

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…

We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…

Metallic colloids are frequently used in industry and provide understanding of science at microns to nanometers scales along with their applicability for various technologically important applications. Present investigations deal…

We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…

Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster…

Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au10, Au20, Au30, Au50. Nanoscale gold…

The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…

We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…

In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…

We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…

We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…

By the use of a point charge model based on the Judd-Ofelt transition theory, the luminescence from Eu3+ ions embedded in Gd2O3 clusters is calculated and compared to the experimental data. The main result of the numerical study is that…

The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…

Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…