Thermochemical and physical properties of element 112.

Labor für Radio- und Umweltchemie, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland.
Angewandte Chemie International Edition (Impact Factor: 11.34). 02/2008; 47(17):3262-6. DOI: 10.1002/anie.200705019
Source: PubMed
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    ABSTRACT: Fully relativistic (four-component) density-functional theory calculations were performed for elements 112 and 114 and their lighter homologs, Hg and Pb, interacting with gold systems, from an atom to a Au(n) cluster simulating the Au(111) surface. Convergence of the adatom-metal cluster binding energies E(b) with cluster size was reached for n>90. Hg, Pb, and element 114 were found to preferably adsorb at the bridge position, while element 112 was found to preferably adsorb at a hollow site. Independently of the cluster size, the trend in E(b) is Pb>114>Hg>112. The obtained E(b) for Pb and element 112 are in good agreement with the measured adsorption enthalpies of these elements on gold, while the Hg value is obviously underestimated, confirming the observation that adsorption takes place not on the surface but in it. A comparison of chemical bonding in various systems shows that element 114 should be more reactive than element 112: A relative inertness of the latter is caused by the strong relativistic stabilization of the 7s atomic orbital. On the contrary, van der Waals bonding in element 114 systems should be weaker than in those of element 112 due to its larger radius.
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    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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