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.