Abstract
The electronic structures of icosahedral boron clusters and icosahedral aluminum clusters are investigated using the Hartree-Fock method to clarify the origin of the icosahedral crystal structure of boron and AIMn quasicrystals. The calculated results for icosahedral boron clusters show that ‘multi-center bonds’ are formed in the icosahedral boron cluster if we assume that the atomic distance between boron atoms is the same that in the crystal structure of boron. Further, from the calculated results for icosahedral aluminum clusters, we can conclude that the abnormally short atomic distance between aluminum atoms of icosahedral units in AIMn quasicrystals and related alloys is due to the formation of multi-center bonds.
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