One of the strengths in the UCL Chemistry Department is structure prediction, so I was excited to collaborate with Scott Woodley on the low energy structures formed for clusters of In2O3. Scott recently co-authored a nice review of global optimisation techniques in Nature Materials.
In our work, one of the key results was that the energy landscape found for a classical potential model that we developed and density functional theory were very similar. The project also allowed me to try out quasi-particle calculations (GW theory) within the FHI-AIMS code to investigate the spectroscopic properties.
I have collected the low energy structures that we found for (In2O3)n, from 1 ≤ n ≤ 10, which are available here for those who are curious of the nanochemistry of indium oxide.