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Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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2010 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, no 25, 253110- p.Article in journal (Refereed) Published
Abstract [en]

We report hybrid density functional theory calculations for inelastic electron tunneling spectroscopy (IETS) of a single metallofullerene Gd@C-82. It is found that the metal atom inside the carbon cage can have significant impact on the IETS spectral profiles of the system, by modulating both the vibration and electron density. It is demonstrated that the IETS signals are very sensitive to the changes in the metal position and charge states, so that provide a unique tool for identifying the metal-cage coupling in metallofullerenes. (C) 2010 American Institute of Physics. [doi:10.1063/1.3455905]

Place, publisher, year, edition, pages
2010. Vol. 96, no 25, 253110- p.
Keyword [en]
density functional theory, electron density, electron-phonon interactions, fullerene compounds, tunnelling spectra
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-27285DOI: 10.1063/1.3455905ISI: 000279168100056ScopusID: 2-s2.0-77954064665OAI: diva2:377551
QC 20101214Available from: 2010-12-14 Created: 2010-12-09 Last updated: 2010-12-14Bibliographically approved

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Jiang, JunLuo, Yi
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