相关论文: Aromaticity in a Surface Deposited Cluster: Pd$_4$…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
The utility of a continuous beam of He droplets for the assembly and surface deposition of Ag clusters, <N(Ag)> ~ 300 - 6 000, is studied with transmission electron microscopy. Images of the clusters on amorphous carbon substrates obtained…
We present a combined experimental/theoretical study of Pt$_n$/SiO$_2$ and Pt$_n$Sn$_x$/SiO$_2$ (n = 4, 7) model catalysts for the endothermic dehydrogenation of hydrocarbons, using the ethylene intermediate as a model reactant. Supported…
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…
With scanning tunneling microscopy, we study the very early stage of Si deposition on a Pb monolayer covered Si(111) surface. We find a special type of Si magic clusters which are highly mobile on the defect-free surface but may be trapped…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
Cu2Ta4O12 (CTaO) thin films were successfully deposited on Si(100) substrates by pulsed-laser deposition technique. The crystalline structure and the surface morphology of the CTaO thin films were strongly affected by substrate temperature,…
Ab-initio calculations reveal that all-metal antiaromatic molecules like Al4M4 (M=Li, Na and K) can be stabilized in half-sandwich complex: (Al4M4)Fe(CO)3 and full-sandwich complexes of the type: (Al4M4)2Ni. The formation of the…
The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) can be employed as a reactivity index for surface reactions.…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
Au nanoclusters grown on SiO$_2$ by physical vapor deposition are exposed to Br$_2$ and then measured with 1.5 keV Na$^+$ low energy ion scattering. It is found that the clusters are able to dissociate the molecules which then adsorb as…
Metal deposition on oxide surfaces usually results in adatoms, clusters, or islands of the deposited material, where defects in the surface often act as nucleation centers. Here an alternate configuration is reported. After the vapor…
The increase of the viscosity, which is observed in attractive colloidal systems by varying the temperature or the volume fraction, can be related to the formation of structures due to particle aggregation. In particular we have studied the…
We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…
Structure and chemical features of layered compounds BaM2Ge4Ch6 (M = Rh, Ir; Ch = S, Se) synthesized under high-pressure and high-temperature method are systematically studied. These compounds crystallize in an orthorhombic phase with space…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
Granular material is vibro-fluidized in N=2 and N=3 connected compartments, respectively. For sufficiently strong shaking the granular gas is equi-partitioned, but if the shaking intensity is lowered, the gas clusters in one compartment.…