Bond formation in titanium fulleride compounds studied through x-ray emission spectroscopy - art. no. 115117

The geometric and electronic structures of titanium fulleride complexes hav e been studied at the gradient corrected density-functional theory level by using various C60Tix (x=1,2) clusters. The cluster with the Ti atom bindin g on the six-ring site (eta (6)) Of the fullerene is shown to be lower in e nergy than those with Ti atom adsorbed on either five-ring (eta (5)) Or bri dge(eta (2)) sites. The bond formation for titanium fulleride has further b een examined by calculated nonresonant, resonant, and off-resonant . x-ray emission spectra of the clusters, and a comparison to the experimental coun terpart. The examination shows that only the theoretical spectra of cluster s with a six-ring adsorption site are in close agreement with the experimen tal x-ray emission spectra of titanium fulleride films. Our results indicat e that off-resonant x-ray emission spectra provide an excellent basis for t he probing of the bonding between metals and organic molecules.