Fig. 3. IR and NEXAFS spectra of isophorone on Pd(III).
(A) Experimental and theoretical IR spectra of gas-phase and surface-adsorbed isophorone on Pd(111). The experimental spectra were measured at 120 K, and the calculated anharmonic IR spectra for isophorone on Pd(111) were obtained on the basis of the relaxed structures using the PBE + vdWsurf method. str., stretching; def., deformation. (B) NEXAFS experimental spectra of the isophorone/Pd(111) system obtained at different polarization of the x-ray beam with respect to the Pd(111) surface at 120 K. ML, monolayer.