Addition/Correction pubs.acs.org/JPCC
Correction to “Using G0W0 Level Alignment to Identify Catechol’s Structure on TiO2(110)” Duncan J. Mowbray* and Annapaola Migani* J. Phys. Chem. C 2015, 119 (34), 19634−19641. DOI: 10.1021/acs.jpcc.5b05392
W
e have recently become aware of discrepancies in the formulation of the adsorption energies Eads provided in Table 1 of this article. For 1/2 ML and 2/3 ML catechol overlayers on rutile TiO2(110), Eads are mistakenly quoted in electronvolts per pair of molecules, instead of in electronvolts per molecule, as indicated in eq 1 on page 19635 and quoted for the 1 ML catechol overlayers. A corrected version of Table 1 is provided below. Although making Eads comensurate for all three coverages effectively halves Eads for 1/2 ML and 2/3 ML catechol overlayers, these structures remain somewhat more stable than 1 ML catechol overlayers with the same degree of dissociation. As a result, these corrections do not affect the conclusions of the article. Table 1. Adsorption Energies Eads in Electronvolts per Molecule for 1/2 ML 1 × 4, 2/3 ML 1 × 3, and 1 ML 1 × 4 Intact (I), Half (1/2D), and Fully (D) Dissociated Catechol Overlayers on TiO2(110) with Tilting Angle θ in Degrees and Number of Interfacial (OH−O) and Intermolecular (OH−Obr, ObrH−C, and ObrH−O) Bonds per Unit Cell bonds/unit cell coverage (ML)
dissociation
θ (deg)
OH−O
OH−Obr
ObrH−C
ObrH−O
Eads (eV)
1/2 2/3 2/3 2/3 2/3 2/3 2/3 2/3 1 1 1 1 1 1
D I I 1/2D 1/2D D D D 1/2D 1/2D 1/2D 1/2D 1/2D 1/2D D 1/2D D 1/2D DD
86 87 61 80 63 78 87 67 56, 49 55, 48 54, 46 56, 48 56, 48 56, 49
0 0 0 0 0 0 0 0 2 1 2 1 1 0
0 0 2 1 1 0 0 0 0 1 0 0 0 0
0 0 0 0 0 2 0 0 2 0 0 1 2 2
2 0 0 1 1 0 2 2 0 2 2 2 1 2
−0.792 −0.249 −0.595 −0.620 −0.676 −0.676 −0.705 −0.748 −0.614 −0.600 −0.598 −0.685 −0.653 −0.652
Published: February 16, 2016 © 2016 American Chemical Society
4151
DOI: 10.1021/acs.jpcc.6b01244 J. Phys. Chem. C 2016, 120, 4151−4151
