Abstract
Silicon dumbbells constitute identifiable anionic molecular species in Zintl phases and so-called covalent metals holding units with homopolar bonding inside a metallic framework. Based on electron-precise Ca5Si3 and metallic CaSi3, the chemical bonding in Si2 units is investigated by computational quantum chemical methods considering the dual nature of the wave function. This concerted wave-vector and real space study substantiates that the Si2 dumbbells in Ca5Si3 can be referred to as molecular building units Si26- with additional metallic and ionic contributions in the solid. In the covalent metal CaSi3, however, the bonding within the dumbbells falls short of fulfilling the octet rule. As a result, antibonding states of the Si2 building units are depopulated and attend metallic interactions, simultaneously giving rise to stronger covalent Si-Si bonds.
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