The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction

Duan Xiaofeng F.; Burggraf Larry W.

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The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction

机译：Closo-Si12C12分子从簇到晶体的理论预测

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The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, pi-pi stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si-Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer without large distortion of the monomer structure. 3D crystals are formed by stacking 2D structures in the Z direction, preserving registry of C-6 rings in monomer moiety.

机译：closo-Si12C12的结构在稳定的SinCm异构体（n，m> 4）中是独特的，因为它具有高对称性，C6环的pi-pi堆积和对称周边位置的不饱和硅原子。二聚电位表面揭示了通过不饱和Si原子上的Si-Si键在两个closo-Si12C12分子之间形成的各种二聚反应。结果，closo-Si12C12分子能够聚合形成稳定的1D聚合物链，2D晶体层和3D晶体。通过侧向聚合形成的2D晶体结构在每个单体上满足八个Si价，而单体结构没有大的变形。 3D晶体是通过在Z方向上堆叠2D结构而形成的，从而保留了C-6环在单体部分中的配准。

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《The Journal of Chemical Physics》 |2016年第11期|共11页
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Duan Xiaofeng F.; Burggraf Larry W.;
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The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction

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