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  • 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.
    Author: Rykova EA, Zaitsevskii A, Mosyagin NS, Isaev TA, Titov AV.
    Journal: J Chem Phys; 2006 Dec 28; 125(24):241102. PubMed ID: 17199333.
    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.
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