Surface structures of rutile TiO 2 (114)

The surface structures of rutile TiO 2 (114) have been studied using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Depending on the sample preparation, the surface exhibits many complicated local nanostructures, e.g., dot-like, missing row, ro...

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Bibliographic Details
Published in:Japanese Journal of Applied Physics 2016-11, Vol.55 (11), p.115505
Main Authors: Kubo, Toshitaka, Orita, Hideo, Nozoye, Hisakazu
Format: Article
Language:English
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Summary:The surface structures of rutile TiO 2 (114) have been studied using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Depending on the sample preparation, the surface exhibits many complicated local nanostructures, e.g., dot-like, missing row, row-like (1 × 3), and twin dotted (2 × 2) structures. After several cycles of sputtering and high-temperature annealing, all samples exhibit triangular pyramidal structure. Microfaceted structural models, which are composed of combinations of {111} and (001) microfacets, can explain all experimental results as well as the structural variety. The calculated STM images are in good agreement with the experimental results. The decreasing density of dangling bonds, the increasing coordination number, and the evolution of non-polar structures stabilize the surface energy, which results in the microfaceted reconstructions. The formation of various nanostructures and the surface stoichiometric changes are discussed.
ISSN:0021-4922
1347-4065
DOI:10.7567/JJAP.55.115505