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

Authors

  • Xi Li,

    1. Department of Physics Washington State University 2710 University Dr., Richland, WA 99352, USA, and W. R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, MS K8-88 PO Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • Boggavarapu Kiran Dr.,

    1. Department of Physics Washington State University 2710 University Dr., Richland, WA 99352, USA, and W. R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, MS K8-88 PO Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • Jun Li Dr.,

    1. W. R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, MS K1-96 PO Box 999, Richland, WA 99352, USA
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  • Hua-Jin Zhai Dr.,

    1. Department of Physics Washington State University 2710 University Dr., Richland, WA 99352, USA, and W. R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, MS K8-88 PO Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • Lai-Sheng Wang Prof. Dr.

    1. Department of Physics Washington State University 2710 University Dr., Richland, WA 99352, USA, and W. R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, MS K8-88 PO Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • This work was supported by the US National Science Foundation (DMR-0095828) and performed at the W. R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated for DOE by Battelle.

Abstract

original image

Ja, W@Au12ist ikosaedrisch! Hier wird die experimentelle Bestätigung dieser vor kurzem postulierten neuen Klasse von Gold-Clustern gegeben. Durch Anionen-Photoelektronen-Spektroskopie und relativistische Dichtefunktionalrechnungen wird gezeigt, dass sowohl W@Au12 als auch Mo@Au12 hochstabile, ikosaedrische Cluster mit großem HOMO-LUMO-Abstand sind. Das HOMO und LUMO des Ih-M@Au12-Clusters, beide mit hg-Symmetrie, sind bindende bzw. antibindende Orbitale zwischen den W-5d-(Mo-4d)- und den Au-6s-5dmath image-Hybridorbitalen, die ähnlich den radialen C-2s-2pz-Hybridorbitalen in C60 entlang den radialen Richtungen des Ikosaeders ausgerichtet sind.

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