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Structures and electronic properties of small clusters
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10.1063/1.2913172
/content/aip/journal/jcp/128/18/10.1063/1.2913172
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2913172

Figures

Image of FIG. 1.
FIG. 1.

The lowest-energy and low-lying structures of clusters and ground-state structures of pure clusters. The differences of total binding energies of an isomer from the most favorable isomer are given below the structure for each size .

Image of FIG. 2.
FIG. 2.

Upper panel: Size dependence of the binding energy per atom for the lowest-energy structures of and clusters. Lower panel: Second-order differences of energies in clusters.

Image of FIG. 3.
FIG. 3.

Size dependence of HOMO-LUMO gaps of and clusters for the lowest-energy structures.

Image of FIG. 4.
FIG. 4.

HOMO and LUMO orbitals of clusters. The corresponding orbital energy is also shown under the picture.

Image of FIG. 5.
FIG. 5.

The -, -, -SPDOS for the lowest-energy structures of and clusters. The dashed line refers to the Fermi level that is shifted to zero.

Image of FIG. 6.
FIG. 6.

The spin density isosurface of cluster.

Tables

Generic image for table
Table I.

Calculated bond length and binding energy of the dimer in the ground state.

Generic image for table
Table II.

Spin multiplicity , binding energy per atom , HOMO-LUMO gap, atomic charges at the Fe atom, and the lowest frequency of clusters for the lowest-energy structures.

Generic image for table
Table III.

Total magnetic moment of clusters, local moment of Fe atom, charge and local moment (in brackets) of , , and states for Fe atom in clusters.

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/content/aip/journal/jcp/128/18/10.1063/1.2913172
2008-05-13
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structures and electronic properties of small FeBn(n=1–10) clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2913172
10.1063/1.2913172
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