Atomic and Electronic Structure of New Hollow-Based Symmetric Families of Silicon Nanoclusters

We have systematically constructed a set of stable silicon nanocluster families with large arbitrary fullerene-type hollows inside. In addition, conglomerate structures are designed by connecting the nanoclusters through
pentagonal and hexagonal junctions. The atomic and electronic structure of the proposed objects is investigated
using the semiempirical quantum-mechanical method. It is shown that within each family the band gap and
the stability are inversely proportional to the particle effective size. The clusters inherit a wide variety of
structural and symmetry properties from their parent silicon fullerenes. The conglomerates confine electrons
like quasi-molecules with a peculiar electronic structure related to the junctions. Quantum dots and their
conglomerates can host guest atoms in their hollows and therefore present a new promising type of
nanomaterials with tunable electronic properties.