Bonding in the octahedral Au62+ cluster

✍ Scribed by Ramiro Arratia-Perez; Gulzari L. Malli

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 638 KB
• Volume: 125
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)85092-8

✦ Synopsis

Dirac scattered-wave (DSM) calculations are presented for the octahedral Au:

cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbit&, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.