Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach

Dingwang Yuan, Xingao Gong, and Ruqian Wu
Phys. Rev. B 75, 085428 – Published 16 February 2007

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 Pdd 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.

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  • Received 22 November 2006

DOI:https://doi.org/10.1103/PhysRevB.75.085428

©2007 American Physical Society

Authors & Affiliations

Dingwang Yuan1,2, Xingao Gong3, and Ruqian Wu1

  • 1Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA
  • 2ICTS, Chinese Academy of Sciences, Beijing, 100080, China
  • 3Surface Science Laboratory and Department of Physics, Fudan University, Shanghai-200433, China

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Issue

Vol. 75, Iss. 8 — 15 February 2007

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