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Bond formation in titanium fulleride compounds studied through x-ray emission spectroscopy
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
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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
Abstract [en]

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.
Keyword [en]
scattering spectra, clusters, fullerenes, c-60
Identifiers
URN: urn:nbn:se:kth:diva-20460ISI: 000167623800050OAI: oai:DiVA.org:kth-20460DiVA: diva2:339155
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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