Si-H clusters, defects, and hydrogenated silicon - art. no. 125203

All-electron density functional methods have been used to calculate the str uctures and energies of silicon/hydrogen clusters with up to 148 atoms. Vib ration frequencies are calculated for those clusters with less than 75 atom s. In addition to hydrogen-terminated clusters based on the structures of b ulk Si, we study structures involving vacancies. divacancies, and additiona l H atoms. The results are compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements (such as i nfrared spectra) of hydrogenated crystalline and amorphous silicon.