Surface adsorbate vibrations explored by infrared spectroscopy and DFT cluster calculations at the anharmonic level: CO on Cu(100).
The vibrational properties of the CO/Cu(100) surface adsorbate system have been explored by infrared spectroscopy and DFT cluster calculations. We show that all four fundamental, FT(x,y), FR(x,y), FT(z) and ν(C-O), vibrational modes are very well reproduced with respect to experiments by the present calculations and they are at the highest level reported to date. Our work demonstrates that it is e
