Physical Sciences and Mathematics Commons^™

The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

The structure of closo-Si₁₂C₁₂ is unique among stable Si_nC_m isomers (n, m > 4) because of its high symmetry, π–π 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 …