Theoretical study of sila-adamantane

Density functional theory calculations have been carried out to characterize the ground-state electronic structure of the recently synthesized sila-adamantane cluster, Si14C24H72, which represents the smallest repeat unit of bulk silicon lattice [J. Fischer et al., Science 310 (2005) 825]. The computed HOMO-LUMO gap (∼4.5 eV) and ionization potential (∼6.4 eV) along with a negative value of the electron affinity indicate that the cluster is exceptionally stable against both oxidation and reduction. The chemical functionalization of this cluster (with -OH groups) and the encapsulation of small ions (Li+, Na+, and F−) into its Si10 cage have also been computationally explored.