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Excitonic states in a (Ti6O12)3 nanotube
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10.1063/1.4789815
/content/aip/journal/jcp/138/5/10.1063/1.4789815
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789815

Figures

Image of FIG. 1.
FIG. 1.

Three types of O2p localized holes in (TiO2)10 (Figure 5 in Ref. 17 ). Red vertices are Ti; blue O. (a) The O on which the hole is located is above the plane formed by Ti atoms; (b) O is in the Ti plane, outside the Ti ring; (c) the O is in the Ti plane, inside the Ti ring. Reprinted with permission from J. Chem. Phys. 134, 114701 (2011). Copyright 2011 American Institute of Physics.

Image of FIG. 2.
FIG. 2.

The two (Ti6O12)3 tube structures considered. Occluded (left), staggered (right). Excitations from four types of oxygen atoms (red) into three types of titanium atoms (blue) are considered. The oxygen atoms are designated interior (in), exterior (ex), surface (su), and inter-ring (ir); the titanium atoms are designated o1, s1, and s2; see text for details. For the staggered (s) structure, there are two types of titanium atoms. The first (s1) is the titanium atom with the lower oxygen coordination. This titanium has only nearest neighbor in-, ex-, and su-type oxygen atoms. The second titanium atom (s2) has the same oxygen atoms as (s1) plus ir-oxygen atoms.

Image of FIG. 3.
FIG. 3.

(From left-to-right) o1, s1, and s2 excitations. Refer to text for designations.

Image of FIG. 4.
FIG. 4.

Singly occupied molecular orbitals (contours of ±0.03) for ex-o1: hole (green/yellow) and particle (purple/orange).

Image of FIG. 5.
FIG. 5.

Singly occupied molecular orbitals (contours of ±0.03) for in-s2: hole (green/yellow) and particle (purple/orange).

Image of FIG. 6.
FIG. 6.

Singly occupied molecular orbitals (contours of ±0.03) for su-s1: hole (green/yellow) and particle (purple/orange).

Image of FIG. 7.
FIG. 7.

Singly occupied molecular orbitals (contours of ±0.03) for ir-s2: hole (green/yellow) and particle (purple/orange).

Image of FIG. 8.
FIG. 8.

Simulated spectrum of mixture of tubes. Intensities are in arbitrary units. Solid lines are occluded structure transitions; dashed lines are staggered structure transitions. Rainbow region corresponds to AM1.5 G solar emission spectrum. 24

Tables

Generic image for table
Table I.

Transition energies and properties for excitations from three different types of oxygens, as defined in Fig. 2 , to form triplet and singlet excited states. The last three lines are data for Ti6O12 ring systems from Ref. 17 . The value rOTi is the distance from the O on which the hole is located to the Ti on which the final state d orbital is located. The transition dipole moment, μ, is given for singlet-singlet transitions.

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/content/aip/journal/jcp/138/5/10.1063/1.4789815
2013-02-07
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excitonic states in a (Ti6O12)3 nanotube
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789815
10.1063/1.4789815
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