Bond formation in titanium fulleride compounds studied through x-ray emission spectroscopy
2001 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 63, no 11, art. no.-115117 p.Article in journal (Refereed) Published
The geometric and electronic structures of titanium fulleride complexes have been studied at the gradient corrected density-functional theory level by using various C60Tix (x=1,2) clusters. The cluster with the Ti atom binding on the six-ring site (eta (6)) Of the fullerene is shown to be lower in energy than those with Ti atom adsorbed on either five-ring (eta (5)) Or bridge(eta (2)) sites. The bond formation for titanium fulleride has further been examined by calculated nonresonant, resonant, and off-resonant . x-ray emission spectra of the clusters, and a comparison to the experimental counterpart. The examination shows that only the theoretical spectra of clusters with a six-ring adsorption site are in close agreement with the experimental x-ray emission spectra of titanium fulleride films. Our results indicate that off-resonant x-ray emission spectra provide an excellent basis for the probing of the bonding between metals and organic molecules.
Place, publisher, year, edition, pages
2001. Vol. 63, no 11, art. no.-115117 p.
scattering spectra, clusters, fullerenes, c-60
IdentifiersURN: urn:nbn:se:kth:diva-20460ISI: 000167623800050OAI: oai:DiVA.org:kth-20460DiVA: diva2:339155
QC 201005252010-08-102010-08-10Bibliographically approved