Microfaceting explains complicated structures on rutile TiO2 surfaces.
Surface structures on rutile TiO2 (001) have been studied by using scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and density functional calculations. Prior investigations have observed many kinds of complicated surface structures; however, detailed atomic structures and the mechanism of the reconstructions are still unknown. We evaluate the energetical stability of the surface structures. The calculational results suggest that a [111] microfaceting model is energetically stable compared with the unreconstructed (1 x 1) model. We propose microfaceting structural models that are in good agreement with atomically resolved STM images. This structural concept can be extended to other rutile TiO2 surfaces in general.
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5-2, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan. t-kubo@aist.go.jp
Toshitaka
T
Kubo
Kazuhiro
K
Sayama
Hisakazu
H
Nozoye