Endohedral cluster of Li(10)O with T(d) symmetry.
A detailed numerical study of several isomers of the Li(10) 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(10)O cluster due to the experimental evidence of the [Li(6)O](4+) core, the same core present in Li(10)O. 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.
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Santiago de Chile, Chile. jesus@fisica.ciencias.uchile.cl
Jesús
J
Centeno
Renato
R
Contreras
Patricio
P
Fuentealba