Stability analysis of a bulk material built from silicon cage clusters: A first-principles approach

We predict a stable bulk material whose constituent units are the exceptionally stable Ti@Si(16) clusters. We use first-principles density functional theory. Our results provide compelling evidence of a stable, wide-band-gap material crystallizing in a hexagonal close packed structure in which cages bind weakly, similar to fullerite. We further characterize the structural and electronic properties of this material.