An ab initio study of titanium tetra-iso-propoxide (TTIP) adsorption mechanism on a Si(100) surface

DFT based methods using plane wave expansions and pseudopotentials are used to unravel the adsorption mechanism of TTIP on Si(100) surface during the early stage of its deposition at low temperatures. Ab initio Car-Parrinello (CP) dynamics have been performed at 600 K for about 10 ps. Our preliminary results show that the TTIP is bound to the surface through one of its terminal methyl group. This process is accompanied by an H atom transfer from the same methyl group to the surface. (c) 2004 Elsevier B.V. All rights reserved.