Scanning tunneling microscopy contrast mechanisms for TiO2

Controlled dual mode scanning tunneling microscopy (STM) experiments and first-principles simulations show that the tunneling conditions can significantly alter the positive-bias topographic contrast of geometrically corrugated titania surfaces such as rutile TiO2(011)-(2×1). Depending on the tip-surface distance, two different contrasts can be reversibly imaged. STM simulations which either include or neglect the tip-electronic structure, carried out at three density functional theory levels of increasing accuracy, allow assignment of both contrasts on the basis of the TiO2(011)-(2×1) structure proposed by Torrelles et al. [Phys. Rev. Lett. 101, 185501 (2008)]. Finally, the mechanisms of contrast formation are elucidated in terms of the subtle balance between the surface geometry and the different vacuum decay lengths of the topmost Ti(3d) and O(2p) states probed by the STM-tip apex.