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Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the “ferric star” single molecule magnet
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10.1063/1.2155340
/content/aip/journal/jcp/124/4/10.1063/1.2155340
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2155340
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Single “ferric star” molecule in the top view (left) and side view of the molecules packed in the crystal structure with chloroform (right). Hydrogen atoms are omitted, and carbon chains are shown as wireframe.

Image of FIG. 2.
FIG. 2.

Valence-band x-ray photoelectron spectrum of the Fe “ferric star” and x-ray emission spectra of O, N, and Fe.

Image of FIG. 3.
FIG. 3.

(Color online) Top panel: calculated total density of states of the Fe “ferric star” and local density of states (shaded area). Bottom panel: local densities of occupied , , and states, additionally convoluted with a Lorentzian function of half-width. See text for details.

Image of FIG. 4.
FIG. 4.

(Color online) Spin-resolved local densities of states of two inequivalent Fe sites and some their nearest neighbors. The numbering of atoms in the relevant fragment of “ferric star” is shown in the inset.

Image of FIG. 5.
FIG. 5.

(Color online) photoelectron spectrum of the Fe “ferric star” in comparison with those of (definitely ) and (definitely ). The features (A) and (B) are discussed in the text.

Image of FIG. 6.
FIG. 6.

(Color online) photoelectron spectrum of the Fe “ferric star” in comparison with those of (definitely ) and (definitely ). The features (a), (b), (c), and (d) are discussed in the text.

Image of FIG. 7.
FIG. 7.

Near-edge x-ray-absorption spectrum (a) and resonant inelastic x-ray emission spectra (b) of the Fe “ferric star” for four selected excitation energies, which are also shown in the bottom panel as vertical bars. See text for details.

Image of FIG. 8.
FIG. 8.

Near-edge x-ray-absorption spectrum (a) and resonant inelastic x-ray emission spectra (b) of the Cr “ferric star” for four selected excitation energies, which are also shown in the bottom panel as vertical bars. See text for details.

Image of FIG. 9.
FIG. 9.

Spin-resolved local densities of states of Cr, Fe, and the bridging oxygen in the star, to be compared to Fig. 4.

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/content/aip/journal/jcp/124/4/10.1063/1.2155340
2006-01-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the “ferric star” single molecule magnet
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2155340
10.1063/1.2155340
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