Electronic structure and relative stability of icosahedral Al–transition-metal clusters

The electronic structure and relative stability of icosahedral ${\mathrm{Al}}_{12}$M (M=transition metal) clusters have been studied using the density functional theory within the local spin density approximation. Our calculations predict large binding energies for clusters with M atom in the middle of a d series in agreement with the occurrence of ${\mathrm{Al}}_{12}$W phase in these alloys and provide an insight into the understanding of the stability of AlM quasicrystals.