This paper examines the interface development between a single crystalline Ag matrix and core-shell AgnCom nanoclusters that have been deposited with energies varying between 0.25 eV and 1.5 eV per atom using computer...This paper examines the interface development between a single crystalline Ag matrix and core-shell AgnCom nanoclusters that have been deposited with energies varying between 0.25 eV and 1.5 eV per atom using computer modeling techniques. Clusters undergo deformation as a result of the slowing down;they may also become epitaxial with the substrate and maintain their core-shell structure. A detailed analysis of the effects of the cluster-surface interaction is conducted over a realistic size and energy range, and a model is created to show how clusters accumulate. It is discovered that both the silver shells and the cobalt cluster cores exhibit limited epitaxy with the substrate, and that the contact produced is only a few atomic layers thick. The effect is higher for Ag shells than for Co cores, and it is not very energy dependent.展开更多
The investigation is generalized to clusters with sizes up to 3000 atoms, covering this way the range of sizes experimentally available for low energy cluster beam deposition. The atomic scale modeling is carried on b...The investigation is generalized to clusters with sizes up to 3000 atoms, covering this way the range of sizes experimentally available for low energy cluster beam deposition. The atomic scale modeling is carried on by both Molecular Dynamics and Metropolis Monte Carlo. This represents a huge series of simulations (175 cases) to which further calculations are added by spot when finer tuning of the parameters is necessary. Analyzing the results is a major task which is still in progress. This way, not only a realistic range of sizes is covered, but also the whole range of compositions and the temperature range relevant to the solid and the liquid states.展开更多
文摘This paper examines the interface development between a single crystalline Ag matrix and core-shell AgnCom nanoclusters that have been deposited with energies varying between 0.25 eV and 1.5 eV per atom using computer modeling techniques. Clusters undergo deformation as a result of the slowing down;they may also become epitaxial with the substrate and maintain their core-shell structure. A detailed analysis of the effects of the cluster-surface interaction is conducted over a realistic size and energy range, and a model is created to show how clusters accumulate. It is discovered that both the silver shells and the cobalt cluster cores exhibit limited epitaxy with the substrate, and that the contact produced is only a few atomic layers thick. The effect is higher for Ag shells than for Co cores, and it is not very energy dependent.
文摘The investigation is generalized to clusters with sizes up to 3000 atoms, covering this way the range of sizes experimentally available for low energy cluster beam deposition. The atomic scale modeling is carried on by both Molecular Dynamics and Metropolis Monte Carlo. This represents a huge series of simulations (175 cases) to which further calculations are added by spot when finer tuning of the parameters is necessary. Analyzing the results is a major task which is still in progress. This way, not only a realistic range of sizes is covered, but also the whole range of compositions and the temperature range relevant to the solid and the liquid states.
