1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Continuation calculations of boron- (aluminum-, titanium-, and nickel-) doped clusters
Rent:
Rent this article for
USD
10.1063/1.2048568
/content/aip/journal/jcp/123/15/10.1063/1.2048568
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/15/10.1063/1.2048568

Figures

Image of FIG. 1.
FIG. 1.

Partial density of states (PDOS) of the surface atom at site and surface La atom at site in the cluster in surface doping. The Fermi level is shifted to zero. and represent the sites in Fig. 9(a).

Image of FIG. 2.
FIG. 2.

PDOS of the central atom and the surface La atom in the cluster in center doping. The Fermi level is shifted to zero.

Image of FIG. 3.
FIG. 3.

PDOS of the surface Ni atom at site and the surface La atom at site in the cluster in surface doping. and represent the sites in Fig. 9(a). The Fermi level is shifted to zero.

Image of FIG. 4.
FIG. 4.

PDOS of the central Ni atom and the surface La atom in the cluster in center doping. The Fermi level is shifted to zero.

Image of FIG. 5.
FIG. 5.

PDOS of the surface Ti atom and the surface La atom in the cluster in surface doping. The Fermi level is shifted to zero.

Image of FIG. 6.
FIG. 6.

PDOS of the central Ti atom and the surface La atom in the cluster in center doping. The Fermi level is shifted to zero.

Image of FIG. 7.
FIG. 7.

PDOS of the central atom and the surface La atom in the cluster in center doping. and denote the sites in Fig. 9(a). The Fermi levels is shifted to zero.

Image of FIG. 8.
FIG. 8.

PDOS of the central Ni atom and the surface La atom in the cluster in center doping. and denote the site in Fig. 9(a). The Fermi level is shifted to zero.

Image of FIG. 9.
FIG. 9.

Structural sketches of isomers (a), isomers (b), and isomers (c). Some atoms are labeled by letters , , , , , , , , , and , , , , and denote the main axes in the clusters.

Tables

Generic image for table
Table I.

Calculated results for pure and doped clusters, including binding energy (in eV), the HOMO state, the energy difference between the lowest unoccupied molecular orbital (LUMO) and HOMO, the electron occupation number in the HOMO, the mean nearest-neighbor bond lengths (in angstroms), the total spin , the atomic magnetic moment (in ), and the atomic charge . Subscript represents the center atom in pure clusters and the doped atom in doped clusters. In the second column, “pure” denotes pure clusters and “center” and “surface” denote doped clusters with doping at the center site and at the surface site, respectively. The symbols “+” and “−” in the sixth column denote spin-up and spin-down states, respectively.

Generic image for table
Table II.

Calculated formation energies per cluster of and clusters in surface doping and of and clusters in center doping (eV).

Generic image for table
Table III.

Calculated bond lengths (in angstroms) of clusters with different symmetry in center doping. In the last column, denotes the mean nearest-neighbor surface bond length (in angstroms). , , , , , and represent the sites in Fig. 9(a).

Generic image for table
Table IV.

The atomic charge of clusters with symmetry (center doping). , , , and represent the sites in Fig. 9(a).

Generic image for table
Table V.

Calculated bond lengths (in angstroms) of clusters in surface doping. , , , , , , and represent the sites in Fig. 9(a).

Generic image for table
Table VI.

Calculated bond lengths (in angstroms) of clusters in surface doping. , , , , , , and represent the sites in Fig. 9(b).

Generic image for table
Table VII.

Calculated bond lengths (in angstroms) of clusters with different symmetry in center doping. , , , , , , , and represent the sites in Fig. 9(b).

Generic image for table
Table VIII.

Calculated bond lengths (in angstroms) of clusters in surface doping. , , , , , and represent the sites in Fig. 9(c).

Generic image for table
Table IX.

Calculated bond lengths (in angstroms) of clusters with different symmetry in center doping. , , , , and represent the sites in Fig. 9(c).

Loading

Article metrics loading...

/content/aip/journal/jcp/123/15/10.1063/1.2048568
2005-10-20
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Continuation calculations of boron- (aluminum-, titanium-, and nickel-) doped La13 clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/15/10.1063/1.2048568
10.1063/1.2048568
SEARCH_EXPAND_ITEM