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Magnetism and multiplets in metal-phthalocyanine molecules
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10.1063/1.4795742
/content/aip/journal/jap/113/17/10.1063/1.4795742
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4795742
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Atomic structure of MPc molecule. Large closed circle (red) represents a transition-metal (M) ion located at the center of the molecule, which has D site symmetry. (b) Energy level splitting for M with a D site symmetry in MPc.

Image of FIG. 2.
FIG. 2.

(a) Calculated total energy difference, Δ, with respect to the constraint field, , for MnPc, where the other 's are set to zero. Closed square, rhombus, and triangle indicate solutions of E, A, and B states, respectively, obtained by self-consistent calculations. (b) Multiplet structures of the E state for the MnPc at zero constraint field. Bars (in color) represent weights of -orbital contribution in muffin-tin Mn sphere. Negative and positive energies indicate occupied and unoccupied orbitals, respectively.

Image of FIG. 3.
FIG. 3.

(a) Calculated total energy difference, Δ, with respect to the constraint field, , for CoPc, where the other 's are set to zero. Closed triangle and square indicate solutions of A and E states, respectively, obtained by self-consistent calculations. (b) Multiplet structures of the E and A states for CoPc at zero constraint field. Notations are same as in Fig. 2 .

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/content/aip/journal/jap/113/17/10.1063/1.4795742
2013-03-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Magnetism and multiplets in metal-phthalocyanine molecules
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4795742
10.1063/1.4795742
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