Figure 4

The optimized O2 adsorption geometries onto XGnPs, in which halogen covalently linked to two sp2 carbons.
(a) ClGnP; (b) BrGnP; (c) IGnP. The projected density of electronic states onto O2: (d) ClGnP; (e) BrGnP; (f) IGnP for the cases of corresponding (a), (b) and (c), respectively. In (a), (b) and (c), the O-O bond length and the shortest C-O bond are shown in angstroms.