Internal (SiH)Xgroups,X= 1–4, in microcrystalline hydrogenated silicon and their IR spectra on the basis of periodic DFT modelling
作者： Alexander V. Larin , Dar’ya V. Milyaeva , Andrey A. Rybakov , Dmitrii S. Bezrukov , Dmitrii N. Trubnikov
DOI: 10.1080/00268976.2013.817621
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摘要: Vibrational Si–H frequencies were calculated on the basis of density functional theory (DFT) using periodic boundary conditions for N-Si voids, N 1 at IGB. The low stretching modes (LSM) are thus assigned to groups presented both voids and Similar relative stability is obtained with two different DFT approaches, i.e., B3LYP atomic set Perdew-Burke-Ernzerhof (PBE) plane wave set. This result ...
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