Ab-initio calculation of the vibrational modes of SiH4, H2SiO, Si10H16, and Si10H14O

We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namely SiH4 (silane), H2SiO (silanone), Si10H16, and Si10H14O. The small clusters (SiH4 and H2SiO) have been used for convergence tests and their bond-lengths and frequencies have been compared with experimental and theoretical reference data. For the large clusters (Si 10H16 and Si10H14O) we have investigated the vibrational density of states, where we have identified the oxygen-related spectral features. The vibrational modes have also been analyzed with respect to the displacement patterns. The calculations have been carried out within the density-functional and density-functional perturbation theory using the local-density approximation.