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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KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394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, p. art. no.-115117Article 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, p. art. no.-115117
Keyword [en]
scattering spectra, clusters, fullerenes, c-60
Identifiers
URN: urn:nbn:se:kth:diva-20460ISI: 000167623800050OAI: oai:DiVA.org:kth-20460DiVA, id: diva2:339155
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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