Abstract
The global minima for Si2L4, Si7L14, Si8L14, Si10L16 and Si10 L14 with L = H and F are determined at the B3LYP density functional theory level by using the cluster genetic algorithm (CGA) developed in our laboratory. We find the H and F ligands to produce very different low-energy Si x L y structures. In general, Si x H y prefers to form structures with H fairly evenly distributed over the Si atoms, whereas, Si x F y favours forming structures containing SiF3 side groups. These SiF3 side groups result in the Si x F y global minima having smaller Si rings with higher ring strain present than in the Si x H y global minima structures.
Acknowledgement
We are grateful for the generous supply of computer time provided by the Maui High Performance Computing Center.