Thermally-induced surface reconstructions of Mackay icosahedra

Jonathan P. K. Doye and David J. Wales

Z. Phys. D, 40, 466-468 (1997)

Abstract

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.
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