2007/01/31 by Dingwang Yuan, D. W. Yuan, X. G. Gong +4
Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Superconductivity in MgB2 and Alloys #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0701769
12 pages
arxiv created 2007/01/31 · openalex publication_date 2007/01/31 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 Pd-d band becomes narrow and well below the Fermi level, very different from those in a Pd film or bulk Pd. Nevertheless, 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.