An experimental and theoretical investigation was made of the atomically resolved

distribution of excess charge created by a single oxygen atom vacancy and an

hydroxyl impurity defect on rutile (110) surfaces. Contrary to the conventional

model, where the charge remained localized at the defect, scanning tunnelling

microscopy and density functional theory here showed it to be delocalized over

multiple surrounding titanium atoms.

The Electronic Structure of Oxygen Atom Vacancy and Hydroxyl Impurity Defects

on Titanium Dioxide (110) Surface. T.Minato, Y.Sainoo, Y.Kim, H.S.Kato,

K.Aika, M.Kawai, J.Zhao, H.Petek, T.Huang, W.He, B.Wang, Z.Wang, Y.Zhao,

J.Yang, J.G.Hou: Journal of Chemical Physics, 2009, 130[12], 124502