Abstract
We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namelySiH4 (silane),H2SiO (silanone),Si10H16, andSi10H14O. The smallclusters (SiH4 and H2SiO) have been used for convergence tests and their bond-lengths and frequencies have beencompared with experimental and theoretical reference data. For the large clusters(Si10H16 and Si10H14O) we have investigated the vibrational density of states, where we have identified theoxygen-related spectral features. The vibrational modes have also been analyzed withrespect to the displacement patterns. The calculations have been carried out within thedensity-functional and density-functional perturbation theory using the local-densityapproximation.
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