Vibrational spectrum and structure of LiOSi. An infrared matrix isolation and density functional theory study Original Research Article

The lithium-silicon monoxide complex has been produced by codeposition of lithium atoms and silicon monoxide molecules with excess argon at low temperature and its geometrical, energetical and some electronic and spectroscopic properties have been calculated using the DFT method. The molecule has been experimentally characterized through the observation of all three fundamental vibrations and some isotopic effects (using 6Li/7Li substitution and 28Si/29Si/30Si in natural abundance). The experimental material supports fully the finding of DFT calculations, lending support to the prediction of bent structures for alkali-silicon monoxide complexes with an attachment of the alkali metal onto the oxygen atom, and a highly ionic electronic structure.