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Bond formation in t...
Bond formation in titanium fulleride compounds studied through x-ray emission spectroscopy
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Nyberg, M. (author)
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- Luo, Yi (author)
- KTH,Bioteknologi
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Qian, L. (author)
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Rubensson, J. E. (author)
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Sathe, C. (author)
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Ding, D. (author)
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Guo, J. H. (author)
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Kaambre, T. (author)
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Nordgren, J. (author)
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(creator_code:org_t)
- 2001
- 2001
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 63:11, s. art. no.-115117
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- 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.
Keyword
- scattering spectra
- clusters
- fullerenes
- c-60
Publication and Content Type
- ref (subject category)
- art (subject category)
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