DOI

Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112 Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.

Original languageEnglish
Article number241102
JournalJournal of Chemical Physics
Volume125
Issue number24
DOIs
StatePublished - 2006
Externally publishedYes

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics

ID: 11880853