Abstract
AbstractThe microscopic structure and energetics of a SrTio3 (001) surface covered with thin layers of pd were investigated by means of ab-initio electronic-structure calculations. A mixed-basis pseudopotential technique based on the local density functional theory was employed. Supercells containing srTio3 sunstrates, with either SrO or Tio2 surface terminations, and pd films of varying thicknedd were used to model the (001) surfaces and the (001) heterophase interfaces. The Tio2 terminated subtrate is energetically favoured for the adhesion of Pd films, with the Pd atoms bonded on top of the O atoms. The film adhesion is strongest for one (001) layer of fcc Pd and becomes weaker with increasing film thickness.
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