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

The recently predicted W@Au12 cluster has been observed and probed experimentally using anion photoelectron spectroscopy. It is shown that this unique molecule and its Mo congener indeed possess an icosahedral structure and a large HOMO-LUMO gap. Relativistic density functional theory is used to calculate their geometries, energetics, and energy spectra. The simulated density-of-states spectra are in good agreement with the photoelectron spectra, confirming the icosahedral structure of these complexes.