2008 年 29 巻 3 号 p. 202-205
We review first-principles theoretical simulations of surface vibrational spectra such as infrared absorption spectroscopy and high-resolution electron energy loss spectra. We compare theoretical and experimental vibrational spectra for two cases, i.e., n-alkane on Cu(100) and methylthiolate on Au(111) and see the predictive power of the first-principles method for vibrational spectra.