Relativistic effects on atomic and molecular properties of the heaviest elements |
| |
Authors: | V Pershina J Anton T Bastug |
| |
Institution: | (1) Gesellschaft für Schwerionenforschung, Plankstr. 1, 64291 Darmstadt, Germany;(2) Department of Physics, University of Kassel, Kassel, Germany;(3) School of Physics, University of Sydney, NSW, 2006 Sydney, Australia |
| |
Abstract: | Interaction of superheavy element 112 and its homolog Hg
with inert and gold surfaces was studied on the basis of atomic
and molecular fully-relativistic (4-component) DFT electronic
structure calculations. Performance of additional non-relativistic
calculations allowed one to demonstrate the role and magnitude of
relativistic effects on adsorption energies and bond distances of
the studied systems. For example, on quartz, element 112 will be
stronger adsorbed than Hg by about 5 kJ/mol (or at 5 degrees
higher temperatures) due to the stronger van der Waals
interaction. This is caused by the relativistically contracted
smallest atomic radius of element 112. Non-relativistically, the
trend would be opposite. On surface of gold, element 112 will be
about 20 kJ/mol weaker adsorbed than Hg (i.e., it will be
deposited at about 100 degrees lower temperatures than Hg). Such a
decrease in ΔHads comes at the account of the weaker
interaction of the relativistically stabilized 7s1/2(112)
orbital with valence orbitals of gold. Still, the relatively large
adsorption energy of element 112 is indicative that it is a
transition metal forming intermetallic compounds with Au and other
metals due to the involvement of the relativistically destabilized
6d orbitals. The influence of relativistic effects on the
adsorption energy depends, however, on the adsorption position. |
| |
Keywords: | 31 15 Ew Density-functional theory 27 90 +b 220 ≤ A |
本文献已被 SpringerLink 等数据库收录! |
|