Predicted siliconoids by bridging Si9 clusters through sp3-Si linkers

Abstract

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 {∞1([Si9] -(SiCl2)2)n} and {∞1([Si9] -(SiH2)2)n}, as well as of related oligomers are presented.