Ab initio modeling of Al adsorption on CaF2 surfaces

S. Barzilai, N. Argaman, N. Froumin, D. Fuks, N. Frage

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Ab initio simulations of the adsorption of Al atoms on CaF2 (0 0 1) and (1 1 1) surfaces have been performed for supercells with 7 different atomic configurations, using density functional theory. For (1 1 1) surfaces, a repulsive interaction was observed for most configurations, while a weak attraction was obtained when the Al atom was placed above F atoms. For the Ca-terminated (0 0 1) surface, the adsorption energy was about 5 times larger, whereas for the F-terminated (0 0 1) surface it was about 20 times greater. The comparative analysis indicates that the (0 0 1) surfaces are reactive and have a strong Al adatom bonding (chemisorption), especially for the F-terminated substrate. On the contrary, the (1 1 1) plane may be considered as non-reactive (physisorption), having a weak bonding of the Al adatom above the F site.

Original languageEnglish
Pages (from-to)36-42
Number of pages7
JournalMaterials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
Volume495
Issue number1-2
DOIs
StatePublished - 15 Nov 2008

Keywords

  • Ab initio calculations
  • Adsorption
  • CaF
  • Slab

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