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Melting of copper clusters

Research output: Contribution to journalArticleScientificpeer-review


Original languageEnglish
Pages (from-to)123-134
Number of pages12
JournalComputational Materials Science
Issue number2
Publication statusPublished - 1 Jan 1993
Externally publishedYes
Publication typeNot Eligible


Melting of icosahedral and Wulff polyhedral copper clusters are studied using molecular dynamics and effective medium theory. Icosahedral closed shell copper clusters are most stable up to a cluster size of ∼ 2500 atoms and their melting temperature is highest for small clusters, accordingly. Wulff polyhedra are most stable for larger clusters and, consequently, their melting temperature is highest for large clusters. The melting temperature decreases with decreasing cluster size and is proportional to the average coordination number of atoms. The whole icosahedral cluster melts simultaneously and can possibly be superheated. Icosahedral clusters with partially filled shells melt at lower temperatures than closed shell icosahedra, but no surface premelting is observed. (111) surface layers of large Wulff polyhedra are also solid up to the cluster melting temperatures, but (100) facets premelt at a lower temperature than the whole cluster.