Ab initio modeling of layered materials with the CRYSTAL code: an overview-Reference-Cited by-同舟云学术

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

Published:2009-05 Issue:5-6 Volume:224 Page:241-250
ISSN:0044-2968
Container-title:Zeitschrift für Kristallographie
language:en
Short-container-title:

Author:

Civalleri Bartolomeo,Ugliengo Piero¹,Zicovich-Wilson Claudio M.²,Dovesi Roberto³

Affiliation:

1. Torino, Italien

2. Universidad Autónoma del Estado de Morelos, Facultad de Ciencias, Cuernavaca (Morelos), Mexiko

3. Università di Torino, Dipartimento di Chimica IFM, Torino, Italien

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.

Publisher

Walter de Gruyter GmbH

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science

Link

https://www.degruyter.com/document/doi/10.1524/zkri.2009.1144/pdf

Reference58 articles.

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