Table 3 Comparison of observed and calculated IR frequencies for the hydrated α-FeOOH surface.
From: Periodic density functional theory calculations of bulk and the (010) surface of goethite
Mode | Calca | Calcb | Experimental |
|---|---|---|---|
| Â | (cm-1) | (cm-1) | (cm-1) |
Surface O-H | 3673c | 3686c | 3660d |
Bulk+Surface O-H | 3596 | 3614c | 3500d |
Bulk+Surface O-H | 3672 | Â | Â |
Bulk+Surface O-H | 3276c | 3239c | 3200d |
Bulk+Surface O-H | 3227 | 3225c | 3160d,e,f |
Bulk+Surface O-H | 3057 | Â | Â |
δ(HOH) | 1578c | 1574c |  |
δ(OH) | 1044 | 1023 | 1120g |
δ(OH) | 1003 | 1019 |  |
δ(OH) | 990 | 995 |  |
δ(OH) | 932 | 955 |  |
δ(OH) | 920 | 944 |  |
δ(OH) | 907 | 939 | 900h |
δ(OH) | 880 | 916 | 885i |
δ(OH) | 761 | 892 | 880h |
δ(OH) | 710 | 758 | 790g, 797h, 805h |
δ(OH) | 669 | 719 |  |
δ(OH) | 660 | 652 |  |
Fe-O+ δ(OH) | 654 | 646 | 620 (sh)g |
Fe-O+ δ(OH) | 576 | 622 |  |
Fe-O+ δ(OH) | 564 | 616 |  |