HYDROGENATED SI-CLUSTERS - BAND FORMATION WITH INCREASING SIZE

The electronic structures of various Si clusters of different sizes (w ith hydrogenated surfaces) are evaluated using a nearest-neighbor empi rical tight-binding Hamiltonian which describes well the band structur e and fundamental band gap of crystalline silicon. The largest cluster contains 3109 Si atoms and 852 H atoms, has a diameter of 49 angstrom , and has both a normalized Si density of states and a band gap very c lose to those of crystalline Si.