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Ab initio modeling of layered materials with the CRYSTAL code: an overview
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Bartolomeo Civalleri
Veröffentlicht/Copyright:
25. September 2009
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.
Published Online: 2009-09-25
Published in Print: 2009-05
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Artikel in diesem Heft
- Editorial: Layered Materials: Structure and Properties
- Ab initio modeling of layered materials with the CRYSTAL code: an overview
- OD approach to polytypism: examples, problems, indications
- Synchrotron powder structure of a new layered lanthanide-organic network
- Recent progress in the synthesis and application of organically modified hydrotalcites
- Structural characterization of azoic dye hosted layered double hydroxides
- Inorganic-organic layered halide perovskites, with specific focus on PAMC, and its key and slot joint interlayers
- Temperature dependant X-ray diffraction study of PrSr3Co1.5Fe1.5O10–d; n = 3 Ruddlesden-Popper phase
- Structural evolution of a 3T phengite mica up to 10 GPa: an in-situ single-crystal X-ray diffraction study
- Layer charge and heavy metals structures in hydrated 2 : 1 silicates: state of the art and new advances on cadmium
- Amine-templated uranyl selenates with chiral [(UO2)2(SeO4)3(H2O)]2– layers: topology, isomerism, structural relationships
Schlagwörter für diesen Artikel
Layered materials;
Hydroxides;
Clays;
ab initio modeling;
CRYSTAL code
Artikel in diesem Heft
- Editorial: Layered Materials: Structure and Properties
- Ab initio modeling of layered materials with the CRYSTAL code: an overview
- OD approach to polytypism: examples, problems, indications
- Synchrotron powder structure of a new layered lanthanide-organic network
- Recent progress in the synthesis and application of organically modified hydrotalcites
- Structural characterization of azoic dye hosted layered double hydroxides
- Inorganic-organic layered halide perovskites, with specific focus on PAMC, and its key and slot joint interlayers
- Temperature dependant X-ray diffraction study of PrSr3Co1.5Fe1.5O10–d; n = 3 Ruddlesden-Popper phase
- Structural evolution of a 3T phengite mica up to 10 GPa: an in-situ single-crystal X-ray diffraction study
- Layer charge and heavy metals structures in hydrated 2 : 1 silicates: state of the art and new advances on cadmium
- Amine-templated uranyl selenates with chiral [(UO2)2(SeO4)3(H2O)]2– layers: topology, isomerism, structural relationships
