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Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on... 

Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on double-layer surfaces. The system parts are made of transition metals. The conditions which are subjected to change in the tests are material combinations for cluster, main substrate and lubricant layer (adlayer). In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines, which guarantee better success in the manipulation process  

Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on... 

The study of the surface free energy (SFE) of metal at nanoscale is far from perfection and the obtained results are approach dependent. Despite the extensive investigations, there is still a lack of a complete model for the surface energy of metallic nanoparticles which could be able to consider effects of the particle size and shape. Most studies emphasize the size dependence of the melting characteristics, rather than considering the lattice deformation and the surface energy of nanoclusters. This research aimed at computation of SFE of copper nanoclusters depending on temperature over a wide range of sizes, containing 147 to 10179 atoms. We employed molecular dynamics simulation by using... 

Nanomanipulation as a new emerging area enables precise manipulation, interaction and control at the nanoscale. Currently, the modeling schemes are based on continuum mechanics approaches. A main consideration in the nanomanipulation process is the fact that surface attraction forces are greater than gravitational forces at the nanoscale. In other words, surface area properties dominate volume properties. Especially at the nanoscale (i.e. the manipulation of fine nanoparticles with size of about 5 nm) the physical phenomena have not been completely understood. Along this line of reasoning, the aim of this paper is to conduct an atomistic investigation of physical interaction analysis of... 

In present study, an efficient method was used to synthesis Au and Pt nanoparticles on Ni modified MoS2 (MNi/MoS2 (M = Au and Pt). The morphology and structure of the prepared products were characterized using different microscopic and spectroscopic methods. The as-synthesized MNi/MoS2 nanocomposites were applied for catalytic reduction of p-nitrophenol (P-NP) in the presence of NaBH4. P-NP is one of the prevalent contaminants in wastewaters, while its corresponding aromatic amine (4-aminophenol) is a precious intermediate for manufacturing of important materials such as pharmaceuticals. The obtained catalytic results indicated that noble metal nanoparticles significantly affect catalytic... 

Metal Organic Frameworks (MOFs) have received enormous attention in catalysis field due to their special structures and various promising applications. One of the intriguing applications of MOFs is utilization of them as precursors for synthesis of metal oxide nanomaterials. Base on this strategy, in this work, we have applied Cu-MOF to prepare a series of noble metal nanoparticles (Ag and Au) decorated CuO (M/CuO) as efficient catalyst. As-prepared nanocomposites were characterized by various analytical techniques and their catalytic performances appraised by using of the catalytic reduction of p-nitrophenol to p-aminophenol as a reliable model reaction. Experimental results suggest that... 

Urea is a major source of nitrogen pollution in domestic sewage and its denitrification is difficult since it is very likely to be converted into ammonia or nitrate instead of expected N2. Herein, we propose an exhaustive denitrification method for urea via the oxidation of amine/ammonia-N with chlorine oxide radical, which induced from a bi-functional RuO2//WO3 anode, and the highly selective reduction of nitrate-N on cathode in photoelectrochemical cell (PEC). Under illumination, the WO3 photoanode side promotes the quantities hydroxyl and reactive chlorine radical, and these radicals are immediately combined to stronger chlorine oxide radical by RuO2 side, which obviously enhances the... 

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