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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.