Bonding in the octahedral Au62+ cluster

Ramiro Arratia-Perez, Gulzari L. Malli

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ 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 orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.

Original languageEnglish
Pages (from-to)143-148
Number of pages6
JournalChemical Physics Letters
Volume125
Issue number2
DOIs
Publication statusPublished - 28 Mar 1986

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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