Structure of CAl12

A.P. Seitsonen, K. Laasonen, R.M. Nieminen, M.L. Klein

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Abstract

The structures of an isolated CAl12 cluster and a solid composed of CAl12 clusters have been studied using the Car–Parrinello method, based on the density functional theory and the local density approximation. We have compared the results of using the ultrasoft Vanderbilt pseudopotential with those of both a traditional pseudopotential and a linear combination of atomic orbitals method. We have confirmed the high stability of the cluster in its icosahedral structure. However, we show that the cluster‐assembled solid is unstable against melting of the clusters, as previously found for SiAl12.
Original languageEnglish
Pages (from-to)8075-8080
Number of pages6
JournalJournal of Chemical Physics
Volume103
Issue number18
DOIs
Publication statusPublished - 1995
MoE publication typeA1 Journal article-refereed

Keywords

  • atomic clusters
  • cluster materials

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