期刊
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
卷 631, 期 6-7, 页码 1267-1271出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/zaac.200500051
关键词
aluminum hydroxide; molecular modelling; cluster compounds; density functional calculations; electronic structure
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.
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