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 language | English |
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Article number | 241102 |
Journal | Journal of Chemical Physics |
Volume | 125 |
Issue number | 24 |
DOIs | |
State | Published - 2006 |
Externally published | Yes |
ID: 11880853