Structure, fragmentation patterns, and electronic properties of small indium oxide clusters

Abstract

A theoretical study of nanoparticles of indium oxide, one of the most relevant transparent conducting materials, is reported. By means of Density Functional Theory in the generalized gradient approximation, we investigated the atomic and electronic structures of the neutral and charged indium oxide clusters $$\text{In}_n\text{O}_m^{0/\pm }$$ with n = 1–6 and m = 1–8, as well as related properties like adiabatic ionization potentials and electron affinities. Based on total energy differences between the obtained global minimum configurations of parent clusters and possible fragments, we explored the respective fragmentation channels for cationic clusters and compared our results with those recently observed in Photodissociation measurements (Knight et al. in IJMS 304:29, 2011). The overall good agreement between theory and experiment provides compelling evidence of the calculated properties of these systems, whose knowledge is essential to take advantage of the nanoscale in future technological applications of these materials.