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An ab initio study of the structure and properties of aluminum hydroxide: Gibbsite and bayerite

Abstract:

The two most important polymorphs of aluminum hydroxide, namely gibbsite and bayerite, have been studied for the first time using solid state ab initio quantum mechanical methods, both using plane wave and localized basis set methodologies, within the framework of nonlocal density functional theory. The fully optimized structures have been determined for both phases, yielding improved hydrogen positions in the case of gibbsite for which the only previous information is from X-ray data. Mechan...

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Publication status:
Published

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Publisher copy:
10.1021/jp011795e

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Journal:
JOURNAL OF PHYSICAL CHEMISTRY B
Volume:
105
Issue:
42
Pages:
10236-10242
Publication date:
2001-10-25
DOI:
EISSN:
1520-5207
ISSN:
1089-5647
URN:
uuid:3e64e8e1-e3a3-4bea-b67c-44b5f65bdeef
Source identifiers:
211454
Local pid:
pubs:211454
Language:
English

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