All-electron density functional methods were used to calculate the structures and energies of Si/H clusters with up to 148 atoms. Vibration frequencies were calculated for those clusters with less than 75 atoms. In addition to H-terminated clusters based on the structures of bulk Si, structures were studied which involved vacancies, divacancies and

additional H atoms. The results were compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements (such as infra-red spectra) of hydrogenated crystalline and amorphous Si.

Si-H Clusters, Defects and Hydrogenated Silicon. R.O.Jones, B.W.Clare, P.J.Jennings: Physical Review B, 2001, 64[12], 125203 (9pp)