Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy

• 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]

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

density functional theory

electron density

electron-phonon interactions

fullerene compounds

tunnelling spectra

Physics

Fysik

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