Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products

• DOI: 10.1016/j.cplett.2007.01.068
• Publication Date: 2007-02-03T07:47:43Z
• Authors: G. Teobaldi; W.A. Hofer; O. Bikondoa; C.L. Pang; G. Cabailh; G. Thornton
• Keywords: [PHYS]Physics [physics]; 02 engineering and technology; 0210 nano-technology

Abstract Using density functional and STM theory we model the images of TiO 2 (1 1 0), its defects, molecularly adsorbed water, its recently suggested pseudo-dissociated precursor and final dissociation product. The simulated STM images and the corresponding line scans agree with the available experimental data: oxygen vacancies are imaged as smaller protrusions than unpaired or paired hydroxyl groups. Finally, we obtain simulated images of undissociated and pseudo-dissociated water molecules. These simulations are discussed in view of their appearance in the experiments.