Abstract
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The band becomes narrow and well below the Fermi level, very different from those in a Pd film or bulk Pd. Yet the surface Pd atoms are still active and serve as independent attractive centers towards adsorbates. The special ensembles are important for catalysis applications because of their ability to confine reactants in a small region.
- Received 22 November 2006
DOI:https://doi.org/10.1103/PhysRevB.75.085428
©2007 American Physical Society