Thermally-induced surface reconstructions of Mackay icosahedra
Jonathan P. K. Doye and David J. Wales
Z. Phys. D, 40, 466-468 (1997)
Simulations of 561- and 923-atom Mackay icosahedra
reveal that at energies below the melting point
vacancies are generated in the surface layer of the icosahedra
at the vertices and edges,
and that the resulting adatoms diffuse across the surface.
However, in contrast to the behaviour of smaller Mackay icosahedra,
there is also a surface reconstruction before melting,
in which the atoms of the surface layer occupy the hexagonal
close-packed sites with respect to the twenty face-centred-cubic
tetrahedra which make up the Mackay icosahedron.
full article can be obtained from the Z. Phys. D server if you have
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