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Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
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10.1063/1.4752196
/content/aip/journal/jcp/137/11/10.1063/1.4752196
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4752196

Figures

Image of FIG. 1.
FIG. 1.

Layered structure of tri- (talc) and dioctahedral (pyrophyllite) 2:1 clay minerals, and tri- (lizardite) and dioctahedral (kaolinite) 1:1 clay minerals. Dashed lines represent unit cell.

Image of FIG. 2.
FIG. 2.

Relative difference of unit cell volume with respect to experimental data computed for talc,77 pyrophyllite,78 lizardite,79 and kaolinite.80

Image of FIG. 3.
FIG. 3.

Relative difference of lattice vectors with respect to experimental data computed for talc77 and pyrophyllite.78

Image of FIG. 4.
FIG. 4.

Relative difference of main bond distances with respect to experimental data computed for talc77 and pyrophyllite.78

Image of FIG. 5.
FIG. 5.

Relative difference of lattice vectors with respect to experimental data computed for lizardite79 and kaolinite.80

Image of FIG. 6.
FIG. 6.

Relative difference of main bond distances with respect to experimental data computed for lizardite79 and kaolinite.80

Tables

Generic image for table
Table I.

Calculated and experimental unit cell parameters and bond lengths of talc (Mg3Si4O10(OH)2).

Generic image for table
Table II.

Calculated and experimental unit cell parameters and bond lengths of pyrophyllite (Al2Si4O10(OH)2).

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Table III.

Calculated and experimental unit cell parameters and bond lengths of lizardite (Mg3Si2O5(OH)4).

Generic image for table
Table IV.

Calculated and experimental unit cell parameters and bond lengths of kaolinite (Al2Si2O5(OH)4).

Generic image for table
Table V.

Calculated parameters characterizing hydrogen bonds between outer surface OH groups and basal oxygen atoms in lizardite and kaolinite.

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/content/aip/journal/jcp/137/11/10.1063/1.4752196
2012-09-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4752196
10.1063/1.4752196
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