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Magic Pairs and Structural Transitions in Binary Metallic Clusters
Author(s) -
Cune LiviuCristian
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200084
Subject(s) - bimetallic strip , magic number (chemistry) , chemical physics , binding energy , chemistry , metal , atomic radius , binary number , atomic physics , crystallography , molecular physics , electronic structure , computational chemistry , physics , arithmetic , organic chemistry , mathematics
Structures and binding energies for bimetallic clusters consisting of a large variety of atomic species are obtained for all atomic sizes N ≤40 and all concentrations, using an interatomic potential derived within a quasi‐classical description. It is found that increasing the difference between the two types of atoms leads to a gradual disappearance of the well‐known homo‐atomic geometric magic numbers and the appearance of magic pairs corresponding to the number of atoms of each atomic species in binary nanostructures with higher stability. This change is accompanied by structural transitions and ground‐state↔isomer inversions, induced by changes in composition or concentration. There is a clear tendency towards phase separation, the core–shell radial segregation being predominant (energetically favored) in this model.