Hydrogenated Si clusters: Band formation with increasing size

Abstract

The electronic structures of various Si clusters of different sizes (with hydrogenated surfaces) are evaluated using a nearest-neighbor empirical tight-binding Hamiltonian which describes well the band structure and fundamental band gap of crystalline silicon. The largest cluster contains 3109 Si atoms and 852 H atoms, has a diameter of 49 \AA{}, and has both a normalized Si density of states and a band gap very close to those of crystalline Si.