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Philosophical Magazine Volume 87, 2007 - Issue 18-21: Proceedings of Aperiodic, 2006
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Original Articles

First-principles calculations of the geometry of a Zn–Sc cluster

S. Mizunoa Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
,
M. Ogasawaraa Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
&
S. Suzukib Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
Pages 3043-3048 | Received 31 Aug 2006, Accepted 08 Nov 2006, Published online: 02 Dec 2010
 
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Abstract

A theoretical study is presented of the geometry of a Tsai-type cluster consisting of Zn and Sc. This cluster is a building block of both Zn–TM–Sc (TM = Mn, Fe, Co, Ni) quasicrystals and their approximants. First-principles structural optimizations are carried out and the stable structure of this cluster examined. Our results show that four Zn atoms inside the Tsai-type cluster form a distorted tetrahedron and the first shell of the cluster is also distorted.

Acknowledgements

We would like to thank T. Ishimasa and Y. Kasano for valuable discussions.

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