Abstract
The electronic structures and total energies of icosahedral boron and aluminum clusters are calculated to clarify the origin of the formation of icosahedra in quasicrystals. It is shown from the calculated results that the appearance of “multi-center bonds” is essential in forming an icosahedron while that the shorter B-B and Al-Al distances in icosahedral units contribute to the formation of multi-center bonds. This may be the origin of the formation of the aluminum icosahedra in AlMn quasicrystals.
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