Magic Numbers in Silicon Dioxide-Based Clusters
作者： Can Xu , Wenning Wang , Wingham Zhang , Jun Zhuang , Lei Liu
DOI: 10.1021/JP002695W
关键词: Computational chemistry 、 Group (periodic table) 、 Magic number (programming) 、 Structural isomer 、 Crystallography 、 Ground state 、 Chemistry 、 Silicon dioxide 、 Chemical bond 、 Cluster (physics) 、 Tetramer
摘要: The generation of magic number silica clusters [(SiO2)nO2H3]- with n = 4 and 8 by XeCl laser (308 nm) ablation porous siliceous materials is reported. production cluster [(SiO2)4O2H3]- can be enhanced sample selection experimental optimization so that it becomes the most prominent species in clusters. To study structure [(SiO2)4O2H3]-, we performed structural for neutral bare (SiO2)4, complex (SiO2)4O2H4, anionic at HF/6-31G** level. It was found ground state tetramer has a linear chain whereas pseudotetrahedral cage-like isomer S4 symmetry stable (SiO2)4O2H4. stabilization three-dimensional (3D) attributed to active participation O2H4 group chemical bonding during formation. Our theoretical calculation analysis indicate t...
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