Published in
Oldenbourg Verlag, Zeitschrift für Kristallographie, 5-6(224), p. 241-250, 2009
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Ab initio modeling of layered materials with the CRYSTAL code: an overview
Journal article published in 2009 by
Bartolomeo Civalleri 
,
Piero Ugliengo,
Claudio M. Zicovich Wilson,
Roberto Dovesi
,
Piero Ugliengo,
Claudio M. Zicovich Wilson,
Roberto Dovesi
This paper was not found in any repository, but could be made available legally by the author.
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Abstract
Abstract 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.