Synthesis-Dependent Atomic Surface Structures of Oxide Nanoparticles

Abstract

Using SrTiO3 nanocuboids as a model system, we show with aberration-corrected high resolution electron microscopy at sub-Å resolution that surface relaxations or reconstructions are present on the nanocuboids, depending on the synthetic process. Oleic acid synthesis, acetic acid synthesis, and microwave-assisted acetic acid synthesis result in a SrO termination, TiO2-rich reconstruction, and mixed termination, respectively. The experimental atomic positions are in better agreement with density functional theory calculations using an exact-exchange corrected PBEsol functional than the Perdew-Burke-Ernzerhof (PBE) functional.

Facet-Specific Assembly of Proteins on SrTiO3 Polyhedral Nanocrystals

“…The results indicate that the surface compositions of the atomic layer of (100) and (110) surfaces are TiO 2 double-layer46 and a Sr deficient TiO layer47, respectively. A 20-ns MD simulation is performed for each SrTiO 3 facet in water molecules system.…”

“…Considering that the atomic surface structures of SrTiO 3 nanocrystals are synthesis dependent46, we use spherical aberration (Cs) corrected TEM to determine the surface atomic structures of SrTiO 3 (001) and (110) facets (see Supplementary Figure S6). The results indicate that the surface compositions of the atomic layer of (100) and (110) surfaces are TiO 2 double-layer46 and a Sr deficient TiO layer47, respectively.…”

Transition from Order to Configurational Disorder for Surface Reconstructions onSrTiO3(111)

“…There is currently substantial interest in the surfaces of strontium titanate for a range of applications such as thin film growth [1,2], as a model system for catalytic applications [3] or as an active catalyst with supported nanoparticles [4,5], and its use either as a substrate or an active material for oxide electronics (e.g. [6][7][8][9][10][11]).…”

Wulff shape of strontium titanate nanocuboids

“…A more complete comparison to experiment is to compare the ratio γ (110) :γ (100) , using an error of 0.13 for the DFT calculations based upon an uncertainty of 0.1 eV/1 × 1 unit cell. Based upon recent work [26] the samples should be near the composition of the √13 × √13 reconstruction [27], perhaps co-existing with some SrO 1 × 1 termination. For the (110) surface energy we used a linear combination of the 1 × 1 oxygen terminated surface and the 3 × 1 surface [28].…”