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Studies on structures, electronic and magnetic properties of TM-doped clusters (, Fe, and Co)
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10.1063/1.3531533
/content/aip/journal/jap/109/1/10.1063/1.3531533
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/1/10.1063/1.3531533

Figures

Image of FIG. 1.
FIG. 1.

The lowest-energy structures of Mn-, Fe-, and Co-doped cages and the corresponding pristine clusters. The symmetries are given below the doped cage for each size. The atoms are labeled in the figure.

Image of FIG. 2.
FIG. 2.

Size dependence of the binding energies for the lowest-energy structures of Mn-, Fe-, and Co-doped cages. The binding energy of the pristine cages are also plotted for comparison.

Image of FIG. 3.
FIG. 3.

Size dependence of the HOMO-LUMO gaps for the lowest-energy structures of Mn-, Fe-, and Co-doped cages. The HOMO-LUMO gaps of the pristine cages are also plotted for comparison.

Image of FIG. 4.
FIG. 4.

The HOMO and LUMO isosurfaces of the Mn-, Fe-, and Co-doped clusters along with the pristine cages.

Image of FIG. 5.
FIG. 5.

Six initial structures of clusters, labeled as S1 to S6 with different TM–TM distances. The TM–TM distances are listed in brackets. The atoms are labeled in the figure.

Image of FIG. 6.
FIG. 6.

The lowest-energy structures of , , and clusters. The atoms are labeled in the figure.

Image of FIG. 7.
FIG. 7.

Local density of states at the two TM atoms, state at the neighbor Sb atom in the ground geometry of cluster (S1-FM of ) and isosurface of the HOMO is inset in the figure.

Tables

Generic image for table
Table I.

The binding energies (, eV/atom) of and the most stable doped clusters with Mn, Fe, and Co. (The doping modes are given in brackets.)

Generic image for table
Table II.

The HOMO-LUMO gaps (, eV) of pristine InSb clusters and doped InSb cages. (The doping modes are given in brackets.)

Generic image for table
Table III.

The total magnetic moments and local magnetic moments on TM atoms of the monodoped InSb clusters.

Generic image for table
Table IV.

On-site charge and magnetic moment of and states for Mn, Fe, and Co atom in monodoped InSb clusters.

Generic image for table
Table V.

The spin state, binding energies (, eV) and local magnetic moments on TM atoms, TM–TM distances (Å) of the two lowest energy structures of the bidoped clusters.

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/content/aip/journal/jap/109/1/10.1063/1.3531533
2011-01-14
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Studies on structures, electronic and magnetic properties of TM-doped InnSbn(n=7–12,14,16) clusters (TM=Mn, Fe, and Co)
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/1/10.1063/1.3531533
10.1063/1.3531533
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