Structures and energetics of SiGeHz0,+1, Ge2Hz0,+1, and Si2Hz0,+1: A systematic theoretical study

► Structures of SiGeHz and cations are examined by quantum chemistry calculations. ► Adiabatic ionization energies are predicted at G4 level. ► Appearance energies of ion fragments from SiGeH6 are predicted. ► Results are compared with those for Si2Hz and Ge2Hz. ► Photoionization of SiGeH6 is discussed with the potential energy surface of SiGeH6+.