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Structural, electronic, and magnetic properties of clusters: Density functional study
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10.1063/1.2980055
/content/aip/journal/jcp/129/12/10.1063/1.2980055
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/12/10.1063/1.2980055

Figures

Image of FIG. 1.
FIG. 1.

The lowest-energy and some metastable low-energy structures of clusters and the lowest-energy 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 (in eV).

Image of FIG. 2.
FIG. 2.

The same as those in Fig. 1 but for .

Image of FIG. 3.
FIG. 3.

The same as those in Fig. 1 but for and 12.

Image of FIG. 4.
FIG. 4.

The same as those in Fig. 1 but for and 14.

Image of FIG. 5.
FIG. 5.

(a) The second difference of cluster energies for the lowest-energy structures as a function of the cluster size . (b) Size dependence of the binding energy per atom for the lowest-energy structures of and clusters.

Image of FIG. 6.
FIG. 6.

(a) Comparison between the experimental result in Ref. 7 and the theoretical calculation for IP. (b) Comparison between the experimental data in Ref. 17 (bars) and the theoretical calculation (circles joined by solid line) for EA.

Image of FIG. 7.
FIG. 7.

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

Image of FIG. 8.
FIG. 8.

Computed average magnetic moments of and clusters in the lowest-energy structures.

Image of FIG. 9.
FIG. 9.

The spin density isosurface of the cluster.

Tables

Generic image for table
Table I.

Calculated spin multiplicity , binding energy per atom , HOMO-LUMO gap , total magnetic moment , and atomic charge at the O atom for the lowest-energy structures of clusters.

Generic image for table
Table II.

The average binding energies (in eV) for clusters by using BLYP and PBE exchange-correlation functionals. is the spin multiplicity.

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/content/aip/journal/jcp/129/12/10.1063/1.2980055
2008-09-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, electronic, and magnetic properties of YnO(n=2–14) clusters: Density functional study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/12/10.1063/1.2980055
10.1063/1.2980055
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