Author/Authors :
Jacob، نويسنده , , T. and Geschke، نويسنده , , D. and Fritzsche، نويسنده , , S. and Sepp، نويسنده , , W.-D. and Fricke، نويسنده , , B. and Anton، نويسنده , , J. B. Varga and K. M. Hangos، نويسنده , , S.، نويسنده ,
Abstract :
A cluster embedding scheme for the investigation of the adsorption of adatoms on metal surfaces within the relativistic density functional theory is presented. Comparing the results of the adsorption of a single Al atom on an Al(1 0 0) surface good agreement with other descriptions using different methods is observed. This indicates, that the embedding method discussed here already is a starting point for the description of adsorption processes on surfaces consisting of heavy elements.
Keywords :
Density functional calculations , Atom–solid interactions , Chemisorption , aluminum
