[Show abstract][Hide abstract] ABSTRACT: The applicability of the relativistic density functional theory (RDFT) with conventional generalized gradient and hybrid exchange-correlation functionals to the description of the interactions of element 112 (Cn) and its lighter homolog Hg with a gold surface is assessed. The comparison of Cn-Au (Hg-Au) bond properties for two simple models of adsorption complexes on Au(111) surface obtained by RDFT and accurate many-body calculations indicates a strong underestimation of binding energies by conventional RDFT schemes. This effect provides a possible explanation of the discrepancies between the RDFT-based theoretical and experimental data concerning the thermochromatographic registration of the alpha-decay chain element 114-->Cn.
The Journal of Chemical Physics 02/2010; 132(8):081102. · 3.12 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: A cluster modeling of the interaction of an eka-Pb atom with the stable Au(111) surface using accurate small-core relativistic pseudopotentials and two-component non-collinear DFT is reported. The results obtained with two different types of exchange-correlation functionals (generalized-gradient and hybrid) are generally consistent and give rise to E114/Au(111) adsorption energy estimates within the range 0.4-0.5 eV. Substantial differences between the E114-Au and Pb-Au interactions are further corroborated.
Physical Chemistry Chemical Physics 04/2010; 12(16):4152-6. · 3.83 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: This chapter reviews possible experimental aspects of relativistic effects in heavier Main Group elements and their compounds.
Attention is focused on the sixth, seventh and eighth Period elements, for which the relativistic contribution to their physical
and chemical properties is significant. Superheavy elements through Z = 120 are also discussed. This review may increase interest
of theoreticians in chemistry-oriented problems that require use of relativistic methods of quantum chemistry.
KeywordsRelativistic effects-Sixth-seventh and eight periodic elements-Superheavy elements
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