Synthesis-dependent atomic surface structures of oxide nanoparticles

Phys Rev Lett. 2013 Oct 11;111(15):156101. doi: 10.1103/PhysRevLett.111.156101. Epub 2013 Oct 8.

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.