The neutral vacancy, and 4 vacancy-H complexes, V,Hn, were studied in HnSi63 super-cells by using the first-principles pseudo atomic orbital molecular dynamics method. The vibrational frequencies at room temperature were predicted to be 2168, 2268, 2301 and 2334/cm. The calculated diffusivity of V0 was of the order of 10-4cm2/s. It was possible to observe the trapping of H at a vacancy by starting with HT0 or HBC0. The H atoms made several jumps towards H in the same period of time.

Y.K.Park, S.K.Estreicher, C.W.Myles, P.A.Fedders: Physical Review B, 1995, 52[3], 1718-23