Figure 1

(a) The minimum energy structure of fluorine interstitial doped anatase TiO2, (b) The minimum energy structure of the F doped bulk TiO2 where F occupies an oxygen site, (c) The minimum energy structure of the substitutional F on the bulk anatase TiO2, (d) The minimum energy structure of the chlorine substitutional doped bulkanatase TiO2, (e) The minimum energy structure of the chlorine interstitial doped bulk anatase TiO2.