Bulk materials made of silicon cage clusters doped with Ti, Zr, or Hf

Abstract

We investigate the feasibility of assembling the exceptionally stable isovalentX@Si16 (X = Ti, Zr and Hf) nanoparticles to form new bulk materials. We use first-principles densityfunctional theory. Our results predict the formation of stable, wide band-gap materialscrystallizing in HCP structures in which the cages bind weakly, similar to fullerite. Thisstudy suggests new pathways through which endohedral cage clusters may constitute aviable means toward the production of synthetic materials with pre-defined physical andchemical properties.