Progress in the Characterization of the Surface Species in Activated Carbons by means of INS Spectroscopy Coupled with Detailed DFT Calculations

Table 1

Frequencies values (in cm⁻¹) of the main bands observed in the experimental INS spectrum of CW in the C-H out-of-plane bending region (ii) and values calculated for the two models shown in Figures 2(a) and 2(b), with relative intensities (s = strong, m = medium, and w = weak). The assignment to the specific C-H out-of-plane mode is indicated in the last column.

Exp. (cm^−1)	Coronene (cm^−1)	Model 1 (cm^−1)	Model 2 (cm^−1)	C-H mode
956	953 s	958 s	968 s	duo, trio, quatro: defective borders
882	—	873 s	894 w	solo: extended borders
820	850 s	820 w	—	duo, trio
764	761 s	—	761 m	duo, trio