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Oxygen Deficiencies in Titanium Oxide Clusters as Models for Bulk Defects.

Lauren F Heald^1,2, Jacob M Garcia^1,2, Scott G Sayres^1,2

¹School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287, United States.

The Journal of Physical Chemistry. A

|January 10, 2022

Summary

Titanium dioxide (TiO2) suboxide clusters exhibit unique electronic and structural properties due to partially filled d orbitals. These properties, including polaron formation and d-d transitions, influence their stability and behavior.

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Area of Science:

Materials Science
Computational Chemistry
Solid State Physics

Background:

Titanium dioxide (TiO2) is a widely studied material with diverse applications.
Understanding the properties of TiO2 clusters is crucial for developing new materials.
Suboxide forms of TiO2, with partially filled d orbitals, present unique electronic characteristics.

Purpose of the Study:

To investigate the structural, electronic, and topological properties of neutral and suboxide titanium dioxide clusters.
To elucidate the nature of photoexcitations and charge carrier behavior in these clusters.
To correlate calculated properties with experimental observations of cluster distributions and stability.

Main Methods:

Time-dependent density-functional theory (TD-DFT) calculations were employed.
Calculations were performed on neutral and suboxide TiO2 clusters with up to 7 atoms (n ≤ 7).
Analysis included electronic structure, photoexcitation energies, binding energies, and charge carrier localization.

Main Results:

Neutral TiO2 clusters are closed-shell with empty d orbitals, exhibiting O-2p to Ti-3d transitions.
Suboxide clusters are open-shell, showing d-d transitions at smaller optical gaps.
Low-energy photoabsorption leads to polaron formation (hole localization and bond elongation), while d-electrons are delocalized.
Oxygen binding energies and structures were calculated, explaining experimental cluster population variations.
Higher symmetry, particularly tetrahedral symmetry in Ti4O6, enhances stability by inhibiting charge carrier localization.

Conclusions:

Partially filled d orbitals in TiO2 suboxides significantly impact their properties.
The nature of electronic transitions (O-2p to Ti-3d vs. d-d) differs between neutral and suboxide clusters.
Cluster stability is linked to symmetry and the ability to localize charge carriers, with Ti4O6 being a stable example.