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Absorption induced modulation of magnetism in two-dimensional metal-phthalocyanine porous sheets
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10.1063/1.4807016
/content/aip/journal/jcp/138/20/10.1063/1.4807016
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807016

Figures

Image of FIG. 1.
FIG. 1.

Structures of (a) pristine, (b) singly chlorinated, and (c) doubly chlorinated poly-TMPc sheets, with white, gray, blue, orange, and green balls representing H, C, N, TM, and Cl atoms, respectively.

Image of FIG. 2.
FIG. 2.

Isosurface of spin densities of (a) poly-CrPc-Cl, (b) poly-MnPc-Cl, and (c) poly-FePc-Cl with a value of 0.03 e/Å. Green and red colors represent positive and negative values, respectively.

Image of FIG. 3.
FIG. 3.

Band structures and partial density of states of (a) poly-CrPc-Cl, (b) poly-MnPc-Cl, and (c) poly-FePc-Cl in their corresponding FM (left panel) and AFM (right panel) states.

Image of FIG. 4.
FIG. 4.

Projected density of states of the TM atom and the Cl atom of poly-TMPc-Cl systems when TM is (a) Cr, (b) Mn, and (c) Fe.

Image of FIG. 5.
FIG. 5.

Isosurfaces of spin densities of (a) poly-CrPc-2Cl, (b) poly-MnPc-2Cl, and (c) poly-FePc-2Cl with a value of 0.03 e/Å.

Image of FIG. 6.
FIG. 6.

Band structures of (a) poly-CrPc-2Cl, (b) poly-MnPc-2Cl, and (c) poly-FePc-2Cl in their FM (left panel) and AFM (right panel) states.

Image of FIG. 7.
FIG. 7.

Projected density of states of the TM atom and the Cl atom of poly-TMPc-2Cl systems when TM is (a) Cr, (b) Mn, and (c) Fe.

Tables

Generic image for table
Table I.

Bond lengths of TM-N ( ) and TM-Cl ( ), formation energies ( ), net magnetic moments of the central TM atoms (), exchange energies per supercell ( ), and bandgaps ( ) of the poly-TMPc-Cl frameworks.

Generic image for table
Table II.

Bond lengths of TM-N ( ) and TM-Cl ( ), formation energies ( ), net magnetic moments of the central TM atoms (), exchange energies per supercell ( ), and bandgaps ( ) of the poly-TMPc-2Cl frameworks.

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/content/aip/journal/jcp/138/20/10.1063/1.4807016
2013-05-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Absorption induced modulation of magnetism in two-dimensional metal-phthalocyanine porous sheets
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807016
10.1063/1.4807016
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