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Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure

✍ Scribed by O'Keeffe, M.; Adams, G. B.; Sankey, O. F.


Book ID
120940387
Publisher
Taylor and Francis Group
Year
1998
Tongue
English
Weight
180 KB
Volume
78
Category
Article
ISSN
0950-0839

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We have performed density functional calculations using cluster models of the C(100), Si(100) and Ge(100) surfaces. We find that the ground-state geometry is strongly dependent upon the constraints imposed during geometry optimization and also can be affected significantly by the cluster size in the