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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M 12 and M 13 clusters: M = Sc–Zn
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10.1063/1.4799917
/content/aip/journal/jcp/138/16/10.1063/1.4799917
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4799917

Figures

Image of FIG. 1.
FIG. 1.

Geometrical structure and local spin magnetic moments in the lowest total energy states of the neutral and charged Sc n and Ti n clusters, n = 12 and 13. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M is the spin multiplicity 2S + 1.

Image of FIG. 2.
FIG. 2.

Geometrical structures of the Ti12 + isomers corresponding to the lowest total energy states with the spin multiplicity from 2 to 12. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M is for the spin multiplicity 2S + 1. The values in parentheses are obtained using the 6-311+G(3df) basis set.

Image of FIG. 3.
FIG. 3.

Geometrical structure and local spin magnetic moments in the lowest total energy states of the neutral and charged V n and Cr n clusters, n = 12 and 13. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M = 2S + 1. In the Cr n series, the red and blue colors are used to mark atoms with the local spin-up and spin-down magnetic moments, respectively.

Image of FIG. 4.
FIG. 4.

Geometrical structure and local spin magnetic moments in the lowest total energy states of the neutral and charged Mn n and Fe n clusters, n = 12 and 13. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M = 2S + 1. In the Mn n series, the red and blue colors are used to mark atoms with the local spin-up and spin-down magnetic moments, respectively.

Image of FIG. 5.
FIG. 5.

Geometrical structure and local spin magnetic moments in the lowest total energy states of the neutral and charged Co n and Ni n clusters, n = 12 and 13. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M = 2S + 1.

Image of FIG. 6.
FIG. 6.

Geometrical structures of four isomers, which are candidates for the geometrical structures of the lowest total energy state of Ni13.

Image of FIG. 7.
FIG. 7.

Geometrical structure and local spin magnetic moments in the lowest total energy states of the neutral and charged Cu n and Zn n clusters, n = 12 and 13. Bond lengths are in Angstroms, magnetic moments are in Bohr magnetons, and M = 2S + 1.

Image of FIG. 8.
FIG. 8.

Spin magnetic moment per atom (in μ B) in the M 12 series.

Image of FIG. 9.
FIG. 9.

Spin magnetic moment per atom (in μ B) in the M 13 series.

Image of FIG. 10.
FIG. 10.

Atomization energies for the lowest total energy states in the M 2, M 12, and M 13 series, the atom removal energies in the M 13 series, and cohesive energies in the M bulk: (a) AE(M 2) are the atomization energies of the M 2 dimers; AE(M 12) are the atomization energies of M 12; AE(M 13) are the atomization energies of M 13; (b) E(M 12M) are the M 12M dissociation energies; CE are the bulk cohesive energies.

Tables

Generic image for table
Table I.

Relative total energies of the Ni13 isomers with the geometries IIV displayed in Fig. 6 . All values are in eV.

Generic image for table
Table II.

Comparison of the BPW91/6-311+G* values of the vertical (IEvert) and adiabatic ionization energies (IEad) for the neutral M12 and M13 series with experiment. All values are in eV.

Generic image for table
Table III.

Vertical ionization energies (IEvert) of the lowest total energy states in the M12 and M13 series and adiabatic electron affinities (EAad) of the corresponding neutral parents. All values are in eV.

Generic image for table
Table IV.

Comparison of the calculated total spin magnetic moments per atom with experiment for the M12 and M13 species. a

Generic image for table
Table V.

Single atom removal energies of M13 and M13 +. All values are in eV.

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/content/aip/journal/jcp/138/16/10.1063/1.4799917
2013-04-22
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4799917
10.1063/1.4799917
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