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Abstract The global minima and their chemical order of the AgnNb55-n clusters were determined by the Basin Hopping Monte Carlo global minimization method. The structural features at the whole range… Click to show full abstract
Abstract The global minima and their chemical order of the AgnNb55-n clusters were determined by the Basin Hopping Monte Carlo global minimization method. The structural features at the whole range of compositions were analyzed. More attention was paid to the formation of the interlaced Ag-Nb metallic multilayer structures. The possible relatively stable crystalline phase extracted from Ag-Nb multilayer and its mechanical properties as well as electronic stricture were estimated by density functional theory. Additionally, Ag-Nb core/shell structures were studied.
Journal Title: Computational Materials Science
Year Published: 2018
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