Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces

Abstract

AbstractStructure 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.