کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5426319 | 1395886 | 2007 | 11 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: DFT calculations of XPS/NEXAFS and IR spectra to elucidate the reaction products of acetonitrile with Si(0 0 1)-2 Ã 1 DFT calculations of XPS/NEXAFS and IR spectra to elucidate the reaction products of acetonitrile with Si(0 0 1)-2 Ã 1](/preview/png/5426319.png)
NEXAFS data [S. Rangan et al., Phys. Rev. B 71 (2005) 165319] and FTIR data [M.P. Schwartz, R.J. Hamers, Surf. Sci. 601 (2007) 945] apparently do not converge in the identification of the reaction products of acetonitrile (CH3CN) with Si(0Â 0Â 1)-2Â ÃÂ 1 at room temperature. Using DFT calculations of core-excited/core-ionized spectra and of IR vibrational frequencies and intensities, we show the consistency of the body of experimental data. Three species are present on the surface in equivalent amounts, a CN moiety, a pendent CN and a CCN ketenimine submitted to a strong twist imposed by the Si bond directionality. More generally, the paper shows the usefulness of spectroscopic data simulations in the elucidation of complex surface chemistry problems.
Journal: Surface Science - Volume 601, Issue 23, 1 December 2007, Pages 5515-5525