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The spin and orbital moment of Fe n (n = 2–20) clusters
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10.1063/1.4813611
/content/aip/journal/jcp/139/3/10.1063/1.4813611
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4813611
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The lowest energy structures of neutral and cationic Fe ( = 9 –20) clusters. Below each structure, the magnetic values are spin moments for neutral and cation clusters, respectively. The symmetries are for both neutral and cation Fe clusters, except for Fe cluster where and correspond to neutral and cationic structures, respectively.

Image of FIG. 2.
FIG. 2.

The binding energies of neutral (upper panel) and cationic (down panel) Fe clusters within two method calculations. Inset charts are the second energy differences.

Image of FIG. 3.
FIG. 3.

The fragment energies of neutral (upper panel) and cationic (down panel) Fe clusters within two method calculations, compared to the corresponding values from the experiments.

Image of FIG. 4.
FIG. 4.

The IP and EA as a function of size with two method calculations, compared to the corresponding values from the experiments.

Image of FIG. 5.
FIG. 5.

The electric dipole moment (μ) and polarizability (α) of Fe clusters with = 2–20.

Image of FIG. 6.
FIG. 6.

The spin magnetic moment of clusters with = 2–20.

Image of FIG. 7.
FIG. 7.

The orbital magnetic moment of clusters with = 2–20 under GGA+SOC+U calculations. The inset chart corresponds to the orbital moments of neutral and cationic clusters obtained from GGA+SOC calculations.

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/content/aip/journal/jcp/139/3/10.1063/1.4813611
2013-07-18
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The spin and orbital moment of Fen (n = 2–20) clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4813611
10.1063/1.4813611
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