Experimental Observation and Confirmation of Icosahedral W@Au₁₂ and Mo@Au₁₂ Molecules

Abstract

Yes, [email protected]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 [email protected]12 and [email protected]12 are highly stable icosahedral clusters with large HOMO–LUMO gaps. The HOMO and LUMO of the Ih [email protected]12 clusters, both of hg symmetry, are bonding and antibonding orbitals between the W(Mo) 5d(4d) and the Au 6s–5d hybrids oriented along the radial directions of the icosahedron, similar to the C 2s–2pz radial hybrids in C60.