Experimental Observation and Confirmation of Icosahedral W@Au 12 and Mo@Au 12 Molecules

Yes, W@Au 12 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@Au 12 and Mo@Au 12 are highly stable icosahedral clusters with large HOMO–LUMO gaps. The HOMO and LUMO of the I h M@Au 12 clusters, both of h g symmetry, are bonding and antibonding orbitals between the W(Mo) 5d(4d) and the Au 6s–5d   Z   2hybrids oriented along the radial directions of the icosahedron, similar to the C 2s–2p z radial hybrids in C 60 .