Journal
ZEITSCHRIFT FUR KRISTALLOGRAPHIE
Volume 224, Issue 5-6, Pages 241-250Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.2009.1144
Keywords
Layered materials; Hydroxides; Clays; ab initio modeling; CRYSTAL code
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Funding
- MIUR [2006032335_005, 200755ZKR3_004]
- Regione Piemonte (Bando ricerca scientifica Piemonte 2004, Settore: Nanotecnologie e nanoscienze, Materiali nanostrutturati biocompatibili per applicazioni biomediche)
- SEP-CONACYT [46983]
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Ab initio simulations play an increasingly relevant role in the study of layered materials. Here we give an overview of the capabilities of modeling tools as applied to the characterization of simple layered hydroxides (e.g. alkali metal and aluminum hydroxides) and clays (e.g. kaolinite and lizardite). In particular, applications of the CRYSTAL code, in the study of such systems, are discussed.
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