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Data mining for materials design: A computational study of single molecule magnet
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10.1063/1.4862156
/content/aip/journal/jcp/140/4/10.1063/1.4862156
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/4/10.1063/1.4862156
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic geometric structure of [Mn4 + ] molecules, with L = L1L2, Z = (CHCOZ1)Z2, Z1-Z2 = O or N–(CCH)CCH. Color code: Mn4 + (violet), Mn3 + (purple), L1 (blue), X (light green), Z1 (light blue), C (grey). H atoms and Z2 group are removed for clarity.

Image of FIG. 2.
FIG. 2.

Framework of first principle calculation based-data mining to model the physical properties of SMMs.

Image of FIG. 3.
FIG. 3.

Calculated (by DFT) and predicted (by data mining) exchange couplings / for 114 distorted cubane Mn4 + single molecular magnets. The green crosses represent the results of a linear regression using electronic features. The red circles represent the results of a linear regression using structural features α, , and . The blue solid circles represent the results of a linear regression using electronic features and structural features together. The red line represents the ideal correlation between calculated and predicted results.

Image of FIG. 4.
FIG. 4.

Calculated (by DFT) and predicted (by data mining) magnet moments of Mn4 + ion at site and Mn3 + ion at sites ((a) and (b) ) for 114 distorted cubane Mn4 + single molecular magnets. The red line represents the ideal correlation between calculated and predicted results.

Image of FIG. 5.
FIG. 5.

The graph represents all relations between the features. Brown nodes and white nodes indicate independent and dependent features, respectively. Red edges and blue edges indicate positive and negative correlation, respectively. The arrows are from response variables to explanatory variables. The edges are plot with pen-widths in proportion to the values of the corresponding relations.

Image of FIG. 6.
FIG. 6.

The simplified graph represents the relations between selected features. Brown nodes and white nodes indicate independent and dependent features, respectively. Red edges and blue edges indicate positive and negative correlation, respectively. The arrows are from response variables to explanatory variables. The edges are plotted with pen-widths in proportion to the values of the corresponding relations.

Image of FIG. 7.
FIG. 7.

The correlation between α and of SMMs.

Image of FIG. 8.
FIG. 8.

(a) Schematic geometric structure of the designed artificial molecules with general chemical formula [(Mn2 +Cl)L1L2]. Color code: Mn (violet), Mn3 + (purple), L1 (blue), Cl (light green). (b) Predicted (by data mining using electronic features and substitutional structural features of ligands) and calculated (by DFT) exchange couplings / for the 114 (blue solid circles) and the newly designed four (open green squares) distorted cubane Mn4 + single molecular magnets. The red line represents the ideal correlation between predicted and calculated results.

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/content/aip/journal/jcp/140/4/10.1063/1.4862156
2014-01-23
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Data mining for materials design: A computational study of single molecule magnet
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/4/10.1063/1.4862156
10.1063/1.4862156
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