Silicene-Inspired Study of the Electronic and Reactivity Properties Silaaromatic Molecules*

This talk presents a comprehensive study of the electronic and reactivity properties of a series of silicon-aromatic molecules including single- and fused-ring structures, and hybrid molecules containing carbon. These structures could be used in the potential design of new molecular materials for nanoelectronics applications. Previous studies reveal that the buckling conformation of silicene and all-silicon aromatic molecules reduces their conducting properties in comparison with graphene and its nanoflakes; hence physical/chemical modification is required to correct this problem. This study shows that for the hybrid silicon-carbon molecular structures the ratio between carbon and silicon, as well as their particular locations, strongly influence the HOMO-LUMO gaps. We suggest that nitrile, fluorine, and trifluoromethyl substituents are promising to confer air-stability to silaaromatic molecules. Finally we discuss hybrid molecules with planar configurations, delocalized Si=Si pi bonds, low HOMO-LUMO gaps, and their potential applications.
Reference: J. Phys. Chem. A., 120, 9476.