Aluminium adsorption on Ir(1 1 1) at a quarter monolayer coverage: A first-principles study

Hong Zhang, Aloysius Soon, Bernard Delley, Catherine Stampfl

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We present an ab initio density-functional study for aluminium adsorption on Ir(1 1 1) at high symmetry sites, namely, the fcc-, hcp-hollow, top and bridge sites. In each case, we calculate the atomic geometry, average binding energy, work function, and surface dipole moment at the coverage of 0.25 monolayer. We find the favourable structure to be Al at threefold hcp-hollow site, with a corresponding binding energy of 4.46 eV. We present and compare the electronic properties of the two lowest energy structures, i.e., at the threefold hollow sites and discuss the nature of the Al-Ir bond and binding site preference. In particular, we observe a large hybridization of Al-3s, 3p and Ir-5d states near Fermi level, forming an inter-metallic bonds. This results in a significant electron transfer from the Al atoms to the Ir(1 1 1) substrate, inducing an outward pointing surface dipole moment and a large decrease in the work function of 1.69 eV for Al in the hcp-hollow site. Compared to the fcc-hollow site, adsorption in the hcp-hollow site results in a lower density-of-states at the Fermi level, as well as a greater hybridization in the bonding states.

Original languageEnglish
Pages (from-to)7655-7658
Number of pages4
JournalApplied Surface Science
Volume254
Issue number23
DOIs
Publication statusPublished - 2008 Sep 30

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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