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Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces
Author(s) -
Frenzel Johannes,
Oliveira Augusto F.,
Duarte Helio A.,
Heine Thomas,
Seifert Gotthard
Publication year - 2005
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200500051
Subject(s) - gibbsite , density functional theory , electronic structure , covalent bond , materials science , cluster (spacecraft) , chemical physics , tight binding , chemistry , molecular physics , computational chemistry , mineralogy , organic chemistry , computer science , kaolinite , programming language
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 Al 6 (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.