Atomic Structure of Hematite ($\alpha$-Fe$_2$O$_3$) Nanocube Surface; Synchrotron X-ray Diffraction Study

Abstract

Atomic structure of a mono-dispersive hematite ($\alpha$-Fe$_2$O$_3$) nanocube $(0 1\bar1 2)$ surface was determined with synchrotron X-ray diffraction. The $\alpha$-Fe$_2$O$_3$ nanocubes were prepared through a hydrothermal process and a single layer of nanocubes was deposited on a silicon substrate with a drop cast method. The alignment of nanocubes with their $(0 1\bar1 2)$ surfaces parallel to the substrate is confirmed with grazing incidence X-ray diffraction. Specular crystal truncation rods (CTR's) from as-prepared and vacuum annealed nanocube surfaces have been measured and they are drastically different from previously reported CTR's from macroscopic single crystal $(0 1\bar1 2)$ surfaces. The measured CTR's from nanocube surfaces are explained well with the atomic structure models of half of atoms in top Fe layer being missing while extra oxygen-layers cover the half-missing Fe layer. An acidic environment during hydrothermal nanocube synthesis process is proposed as the main cause of the difference.