Publication:
Mapping the global minima of binary morse clusters: the effects of range mismatch

dc.contributor.coauthorCalvo, Florent
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T22:56:42Z
dc.date.issued2013
dc.description.abstractThe putative global minima of binary Morse clusters have been systematically determined using the parallel basin-hopping method. Clusters A(nA)((alpha))B(nB)((beta)) with a total size n(A) + n(B) ranging between 5 and 55 atoms were studied for all (n(A),n(B)) compositions, using a simple arithmetic combining rule for the range of the potential between unlike elements. Several order parameters are evaluated in order to characterize the global minima and to identify remarkable individuals. The stable structures generally show some phase separation with the long-range element surrounded by the short-range element, but some degree of mixing is found as well in order to minimize the overall strain. All clusters exhibit icosahedral features, except at the total size of 38, where depending on the range and composition truncated octahedra are found.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume1021
dc.identifier.doi10.1016/j.comptc.2013.05.014
dc.identifier.eissn1872-7999
dc.identifier.issn2210-271X
dc.identifier.scopus2-s2.0-84884976455
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2013.05.014
dc.identifier.urihttps://hdl.handle.net/20.500.14288/7428
dc.identifier.wos325905400003
dc.keywordsBinary clusters
dc.keywordsMorse potential
dc.keywordsGlobal minima
dc.keywordsStructural transitions
dc.keywordsEnergy landscapes
dc.keywordsAtomic clusters
dc.keywordsPotential range
dc.keywordsAlloy clusters
dc.keywordsMonte-carlo
dc.keywordsNanoalloys
dc.keywordsStability
dc.keywordsMolecules
dc.keywordsDynamics
dc.keywordsFeatures
dc.language.isoeng
dc.publisherElsevier Science Bv
dc.relation.ispartofComputational and Theoretical Chemistry
dc.subjectChemistry, physical and theoretical
dc.titleMapping the global minima of binary morse clusters: the effects of range mismatch
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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