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Light-harvesting function through one-by-one electron and hole transfer in a methane-lithium system
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10.1063/1.2227024
/content/aip/journal/jcp/125/5/10.1063/1.2227024
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2227024
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The amplitude of the wave function at the ground state. The cubes are the unit cell. The numbers indicate levels. For each level, the two points on the left and the five points on the right show and , respectively. Gray and black areas represent the positive and negative values of the wave function.

Image of FIG. 2.
FIG. 2.

Illustration of an electron transfer from to . Black and white circles mean electrons and holes, respectively. First of all, the electron is excited from the (threefold degenerate) 5th to 7th levels (HOMO of ) to the 12th level (LUMO of ) in the side (solid line with an arrow). Then, the electron transfers from the 12th level of the side to the 11th level of the side (dashed line with an arrow), and the hole transfers from the 7th level of the side to the 8th level of the side (dotted line with an arrow). We investigate whether these transfers occur simultaneously or separately one by one.

Image of FIG. 3.
FIG. 3.

The time evolution of the coefficients of the eigenstates at the 11th and 12th levels in the wave packet (of the 12th level), after an electron is excited from the (threefold degenerate) 5th to 7th levels to the 12th level. The upper lines show the absolute squared coefficient of the eigenstate at the 12th level , while the lower lines show the absolute squared coefficient of the eigenstate at the 11th level . The solid, dashed, and dotted lines represent, respectively, the cases (i) where atomic nuclei are fixed, (ii) where atomic nuclei are freely relaxed, and (iii) where has of initial velocity. For the cases (ii) and (iii), it is found that two eigenstates (at the 11th and 12th levels) are mixed as the time goes by.

Image of FIG. 4.
FIG. 4.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the 12th level and (b) the 11th level when the atomic nuclei are fixed.

Image of FIG. 5.
FIG. 5.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the 12th level and (b) the 11th level when the atomic nuclei are freely relaxed.

Image of FIG. 6.
FIG. 6.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the 12th level and (b) the 11th level when has of initial velocity.

Image of FIG. 7.
FIG. 7.

The time evolution of the coefficients of the eigenstates at the seventh and the eighth levels in the wave packet (of the seventh level), after the excited electron is transferred from to . The upper lines show the absolute squared coefficient of the eigenstate at the seventh level , while the lower lines show the absolute squared coefficient of the eigenstate at the eight level . The solid, dashed, and dotted lines represent, respectively, the cases (i) where atomic nuclei are fixed, (ii) where atomic nuclei are freely relaxed, and (iii) where has of initial velocity. For the cases (ii) and (iii), it is found that two eigenstates (at the seventh and eighth levels) are mixed as the time goes by.

Image of FIG. 8.
FIG. 8.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the seventh level and (b) the eighth level when the atomic nuclei are fixed.

Image of FIG. 9.
FIG. 9.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the seventh level and (b) the eighth level when the atomic nuclei are freely relaxed.

Image of FIG. 10.
FIG. 10.

The time evolution of the energy eigenvalues (solid lines) and the energy expectation values (dashed lines) of (a) the seventh level and (b) the eighth level when has of initial velocity.

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/content/aip/journal/jcp/125/5/10.1063/1.2227024
2006-08-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Light-harvesting function through one-by-one electron and hole transfer in a methane-lithium system
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2227024
10.1063/1.2227024
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