Experimental observation and confirmation of icosahedral W@Au12 and Mo@Au12 molecules

Yes, W@Au12 is icosahedral! We provide experimental verification of the recently proposed new class of gold clusters. Anion photoelectron spectroscopy and relativistic density functional calculations were used to show that both W@Au12 and Mo@Au12 are highly stable icosahedral clusters with large HOMO - LUMO gaps. The HOMO and LUMO of the Ih M@Au12 clusters, both of hg symmetry, are bonding and antibonding orbitals between the W(Mo) 5d(4d) and the Au 6s - 5dz2 hybrids oriented along the radial directions of the icosahedron, similar to the C 2s - 2pz radial hybrids in C60.