Estudio Teórico de estucturas y propiedades de los clusters Si3On y Si6On (n=1-6). Patrones de fragmentación y crecimiento

W. TIZNADO; O. OÑA; M. B. FERRARO; P. FUENTEALBA; M C. CAPUTO

Sand Andrés, COLOMBIA

Congreso; XXXV Congreso Internacional de Químicos Teóricos de Expresión Latina; 2009

XXXV QUITEL 2009

A theoretical study of two series of small clusters, Si3On- and Si6On- (n=1-6) has been carried out. The vertical ionization energies (VIEs) have been computed using the electron propagator theory in two approximations, Outer Valence Green Functions (OVGF) and the partial third-order approximation (P3). The results for the series Si3On- have been compared with experimental data, for the second series, the theoretical results are only predictive. The more economical P3 approximation in conjunction with the pseudopotential shows to be a good methodology to calculate the VIEs of small silicon oxide clusters. The more stable isomers of the anionic Si6On- clusters were obtained by charging the neutral structures and relaxing them at the B3LYP 6-311G(2d) theoretical level. The neutral structures were founded by using the genetic algorithm (GA) coupled with the MSINDO semiempirical