Abstract

A detailed numerical study of several isomers of the Li10 cluster has been done. The analysis of the electronic localization function and the analysis of energy diagrams revealed the existence of one cluster with an inner space capable to suit a heteroatom. The perfect candidate is the Li 10O cluster due to the experimental evidence of the [Li 6O]4+ core, the same core present in Li10O. In order to check the thermodynamic stability of this cluster, an analysis of its dissociation channels has been done. The IR and UV-vis spectra have been calculated to help in the further identification of this new cluster. © 2009 American Chemical Society.