相关论文: Aromaticity in a Surface Deposited Cluster: Pd$_4$…

Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…

Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…

Multi-particle form factors of local operators in integrable models in two dimensions seem to have the property that they factorize when one subset of the particles in the external states are boosted by a large rapidity with respect to the…

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…

We investigate the dynamic evolution of heterogeneity in shear-thickening suspensions subjected to swirling excitation with a free surface. The uniform state of such a system may lose its stability when the oscillation frequency is above a…

By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…

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…

In this paper, we explore experimentally the phase behavior of a dense active suspension of self- propelled colloids. In addition to a solid-like and a gas-like phase observed for high and low densities, a novel cluster phase is reported at…

This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and redshift of the "dangling" OH (dOH) ice spectral feature, the…

Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. In the present work, we trace the path of lattice oxygen from Fe3O4(001) onto small Pt clusters during the CO oxidation, aiming at…

By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…

We study the formation of a colloidal gel by means of Molecular Dynamics simulations of a model for colloidal suspensions. A slowing down with gel-like features is observed at low temperatures and low volume fractions, due to the formation…

We report on self-assembly, clustering, and conformational phases of peptides on inorganic semiconductor surfaces. The peptide-covered surface fraction can differ by a factor of 25, depending mainly on surface and peptide polarity. Low…

A new model that describes adsorption and clustering of particles on a surface is introduced. A {\it clustering} transition is found which separates between a phase of weakly correlated particle distributions and a phase of strongly…

We investigate the effect of ferroelectric polarization direction on the geometric properties of Pd deposited on the positive and negative surfaces of LiNbO$_3$ (0001). We predict preferred geometries and diffusion properties of small Pd…

Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…

Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…

Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…

The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…