The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction

We have used first-principles simulations to determine the structure of the 1 x 3 reconstruction of the (1 0 0) surface of reduced rutile TiO2. We propose that two structures are viable, and we show that they are closely related through a notional adsorption mechanism. We compare our structures with experimental ones, and find that none of the latter corresponds closely to either of those we have calculated; some features of the experimental structures are shown to be unreasonable. Our results may also explain an intermediate structure observed in recent scanning tunneling microscopic studies. (C) 2001 Elsevier Science B.V. All rights reserved.