Adsorption of superheavy elements on metal surfaces.
Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing the advantage of symmetry considerations. Comparison with analogous calculations of the adsorption of the homologue element Hg allows to predict the adsorption of element 112 at a bridge site with a binding energy of 0.67 eV.
Sarpe-Tudoran
C
C
Universität Kassel, D-34109 Kassel, Germany.
Fricke
B
B
Anton
J
J
Persina
V
V