Experimental Observation and Confirmation of Icosahedral W@Au12 and Mo@Au12 Molecules
Journal Article
·
· Angewandte Chemie International Edition, 41(24):4786-4789
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.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15002663
- Report Number(s):
- PNNL-SA-37379; 2010; KP1704020
- Journal Information:
- Angewandte Chemie International Edition, 41(24):4786-4789, Journal Name: Angewandte Chemie International Edition, 41(24):4786-4789 Journal Issue: 24 Vol. 41
- Country of Publication:
- United States
- Language:
- English
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