Journal article
Intermetallic compounds of the heaviest elements: the electronic structure and bonding of dimers of element 112 and its homolog Hg



Publication Details
Authors:
Fricke, B.
Publication year:
2002
Journal:
Chemical Physics Letters
Pages range:
176-183
Volume number:
365
Start page:
176
End page:
183
ISSN:
0009-2614

Abstract
Fully relativistic (four-component) density-functional calculations were performed for the element 112 dimers (112)X (X = Pd, Cu, Ag and Au) and those of its lighter homolog, Hg. A relatively small decrease of about 15-20 kJ/mol in bonding was found from the HgX to (112)X compounds. Respectively, the bond lengths were increased by 0.06 Angstrom on the average. The Mulliken population analysis has shown this effect to be a result of a decreasing contribution of the relativistically stabilized 7s-AO of element 112 to bonding. The following trend in the binding energies was predicted for (112)X as a function of X: Pd > Cu > Au > Ag, exactly as the trend obtained experimentally for adsorption of Hg on the corresponding metal surfaces. (C) 2002 Elsevier Science B.V. All rights reserved.


Authors/Editors

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