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Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations
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10.1063/1.3300129
/content/aip/journal/jcp/132/4/10.1063/1.3300129
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3300129
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Calculated TDDFT photoabsorption cross sections (in arbitrary units) for sandwich clusters, with and , V, and Cr, for excitation energies up to 6 eV. Spectra for two nearly degenerate states with different net spin magnetic moments are shown for and . The excitation peaks have been broadened by Lorentzian functions. The geometrical structures are included as insets.

Image of FIG. 2.
FIG. 2.

Calculated GW-BSE photoabsorption cross sections (in arbitrary units) of and sandwich clusters and infinite chains. The individual , , and polarization contributions and the spectrum averaged over the three polarizations are shown in different colors. TDDFT results are included for comparison. The inset in the bottom-left panel shows the GW energy band diagram for the infinite TiBz chain: , band (solid line); band (dashed line); , band (dotted line).

Image of FIG. 3.
FIG. 3.

Comparison between the TDDFT photoabsorption cross sections for the and sandwich clusters, calculated by using two different XC functionals (LDA-PZ and GGA-PBE0), and the GW-BSE cross sections. The excitation peaks have been broadened by Lorentzian functions. The geometrical structures are shown as insets in Fig. 1.

Image of FIG. 4.
FIG. 4.

Frontier orbitals of (top panel) and (bottom panel), and axis set chosen in the calculations. On the right hand side, the orbitals are labeled in accordance with the point group symmetry. The thick vertical red arrows indicate the transitions responsible for the low energy peaks of Fig. 2.

Image of FIG. 5.
FIG. 5.

Frontier orbitals of for its two different spin configurations with and . On the left and right hand sides, the orbitals are labeled in accordance with the point group symmetry.

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/content/aip/journal/jcp/132/4/10.1063/1.3300129
2010-01-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3300129
10.1063/1.3300129
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