Abstract
The surface structures of rutile TiO2(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.
Published Version
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