Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters

Quantum chemistry methods were used to study four nanoclusters. All nanoclusters adopts a spherical configuration and they are stable with the following energy gap: Ca12O12 > Zn12O12 > Fe12O12 > Ti12O12. There activity parameters indicated that Zn12O12 and Ti12O12 are electrophilic and nucleophilic nanocages, respectively. Based in the nanocluster volume, the Ca12O12 can be used to encapsulate small chemical species. An interesting finding is that the Fe12O12 nanocage can be a semiconductor with energy gap of 2.78 eV. Our results show that the nanoclusters proposed here can be used in catalysis, adsorption process, gas sensors, and chemical species storage. (C) 2015 Elsevier B.V. All rights reserved.