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

Abstract DFT based methods using plane wave expansions and pseudopotentials are used to unravel the adsorption mechanism of TTIP on Si(1 0 0) 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.