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.
Revised: January 12, 2012 |
Published: December 16, 2002
Citation
Li X., K. Boggavarapu, J. Li, H.J. Zhai, and L. Wang. 2002.Experimental Observation and Confirmation of Icosahedral W@Au12 and Mo@Au12 Molecules.Angewandte Chemie International Edition 41, no. 24:4786-4789.PNNL-SA-37379.