The Synthesis and Mechanism of (001)-Orientated Hematite Nano Rings: A Combined Theoretical and Experimental Investigation

In this study, we synthesized Hematite nano rings using hydrothermal treatment. The experimental results demonstrated that the (001)-orientated Hematite nano rings were produced in all of the obtained products. To determine the formation mechanism of the (001) orientation, the lowest three index crystal faces of Hematite, Hematite (001), Hematite (101), and Hematite (104), were investigated with the Cambridge Sequential Total Energy Package (CASTEP) within the Materials Studio software environment (MS5.5) using the density functional theory (DFT). Our theoretical results showed that Hematite (001), the Hematite crystal with the lowest surface energy, had the greatest Hematite nano ring growth. In addition, we present the growth process of the Hematite nano rings based on our experimental and theoretical results.