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.

Язык оригиналаанглийский
Номер статьи241102
ЖурналJournal of Chemical Physics
Том125
Номер выпуска24
DOI
СостояниеОпубликовано - 2006
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Атомная и молекулярная физика и оптика

ID: 11880853