Structure of CAl12
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© 1995 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, Volume 103, Issue 18 and may be found at http://scitation.aip.org/content/aip/journal/jcp/103/18/10.1063/1.470172.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1995
Major/Subject
Mcode
Degree programme
Language
en
Pages
8075-8080
Series
Journal of Chemical Physics, Volume 103, Issue 18
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.Description
Keywords
atomic clusters, cluster materials
Other note
Citation
Seitsonen, Ari P. & Laasonen, Kari & Nieminen, Risto M. & Klein, Michael L. 1995. Structure of CAl12. Journal of Chemical Physics. Volume 103, Issue 18. 8075-8080. DOI: 10.1063/1.470172.