Predicted Siliconoids by Bridging Si9 Clusters through sp3-Si Linkers

Charged and neutral silicon clusters comprising Si atoms that are exclusively connected to atoms of the same type serve as models for bulk silicon surfaces. The experimentally known nido-[Si9]4− Zintl cluster is investigated as a building block and allows for a theoretical prediction of novel silicon-rich oligomers and polymers by interconnection of such building units to larger aggregates. The stability and electronic properties of the polymers { ( [ Si 9 ] – ( SiCl 2 ) 2 ) ∞ 1 n } and { ( [ Si 9 ] – ( SiH 2 ) 2 ) ∞ 1 n } , as well as of related oligomers are presented.