Full optimization on the ring structures of (SiO)_n^{0, ±}(n = 2–4) clusters at M06-2X-D3/def2-TZVP level demonstrates that (SiO)₂^{0, ±} and (SiO)₃^{0, ±} adopt planar configurations, and beginning with (SiO)₄^{0, ±} the planarity of the rings is destroyed. The LOL-π analyses show that, Si atoms prevent the lone-pair electrons on O delocalizing to the whole rings. Localized molecular orbitals (LMOs) confirm that, after the two 3p electrons of a Si atom covalently bonded to two O atoms, the 2p lone-pair electrons of O atoms can diffuse to some extent to adjacent atoms to form π orbitals, which is also consolidated by orbital composition analyses. The Mayer bond order analyses and multi-center bond order analyses are also discussed in the present work.

 在M06-2X-D3 / def2-TZVP水平上对（SiO）_n ^0，±（n = 2-4）团簇的环结构的完全优化表明，（SiO）₂ ^0，±和（SiO）₃ ^0，±采用平面配置，并以（SiO）₄ ^0，±开头环的平面度被破坏。LOL-π分析表明，Si原子阻止O上的孤对电子离域到整个环。局部分子轨道（LMOs）证实，在一个Si原子的两个3p电子共价键合到两个O原子之后，O原子的2p孤对电子可以在一定程度上扩散到相邻原子以形成π轨道，这也是通过轨道组成分析进行合并。Mayer债券订单分析和多中心债券订单分析也将在本工作中进行讨论。