title: Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: spin-orbit density functional theory modeling of Hg-Aun and E112-Aun systems.
abstract: 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 E112Aun 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.
authors.affiliation: Photochemistry Center, Russian Academy of Sciences, Novatorov 7a, Moscow, 117421 Russia. rykova@photonics.ru
authors.forename: E A
authors.initials: EA
authors.lastname: Rykova
authors.forename: A
authors.initials: A
authors.lastname: Zaitsevskii
authors.forename: N S
authors.initials: NS
authors.lastname: Mosyagin
authors.forename: T A
authors.initials: TA
authors.lastname: Isaev
authors.forename: A V
authors.initials: AV
authors.lastname: Titov