https://www.selleckchem.com/products/cq31.html
The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, Oi) and a vacancy, are computed at the quantum mechanical level by using a periodic supercell approach based on a hybrid functional (B3LYP), an all-electron Gaussian-type basis set, and the Crystal code. The first of these defects is VO the oxygen atom, twofold coordinated, saturates the unpaired electrons of two of the four carbon atoms on first neighbors of the vacancy. The two remaining unpaired electrons on the
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