A Global Search of Highly Stable Gold‐Covered Bimetallic Clusters M@Aun (n=8–17): Endohedral Gold Clusters

Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAun (n=8–17), all satisfying the 18-electron rule. Starting from n=9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the "magic-number" clusters, having the highest binding energy per atom and the largest HOMO–LUMO gap. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2267/2006/z600472_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.