Abstract
The generation of magic number silica clusters [(SiO2)nO2H3]- with n = 4 and 8 by XeCl laser (308 nm) ablation of porous siliceous materials is reported. The production of magic cluster [(SiO2)4O2H3]- can be enhanced by sample selection and experimental optimization so that it becomes the most prominent species in silica clusters. To study the structure of the magic cluster [(SiO2)4O2H3]-, we performed structural optimization for the neutral bare cluster (SiO2)4, the neutral complex cluster (SiO2)4O2H4, and the anionic cluster [(SiO2)4O2H3]- at the HF/6-31G** level. It was found that the ground state of the bare silica tetramer has a linear chain structure whereas a pseudotetrahedral cage-like structural isomer of S4 symmetry is most stable for the complex cluster (SiO2)4O2H4. The stabilization of the three-dimensional (3D) structure can be attributed to the active participation of the O2H4 group in chemical bonding during cluster formation. Our theoretical calculation and bonding analysis indicate that t...
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