Structural and electronic properties of bulk gibbsite and gibbsite surfaces

Johannes Frenzel, Augusto F. Oliveira, Helio A. Duarte, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)


Structure and electronic structure of gibbsite and gibbsite surfaces are studied using gradient-corrected density functional theory and a density-functional based tight-binding (DFTB) scheme. The electronic density-of-states (DOS) is insignificantly changed when comparing bulk and single-layer (001) surfaces, but changes for other surfaces, as pentacoordinated Al sites appear. Model structures of other chemically relevant surfaces are proposed, including a stripe and an Al6(OH )18 cluster model for the (100) face, which turns out to be equivalent to the (011) face if only covalently bound blocks are considered. In all cases quantitative agreement of GGA-DFT and DFTB for structures and occupied electronic states is observed.

Original languageEnglish
Pages (from-to)1267-1271
Number of pages5
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number6-7
Publication statusPublished - 2005

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry


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