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.

Ab initio modeling of layered materials with the CRYSTAL code: an overview

CIVALLERI, Bartolomeo;UGLIENGO, Piero;DOVESI, Roberto
2009-01-01

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.
2009
224
5-6
241
250
http://www.oldenbourg-link.com/doi/abs/10.1524/zkri.2009.1144
layered materials; ab initio calculations; dispersive interactions
B. Civalleri; P. Ugliengo; C. M. Zicovich-Wilson; R. Dovesi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/63395
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