Strong 3p -T1u Hybridization in Ar@C60

Abstract

Multilayers of fullerenes with and without endohedral Ar units, C60 and Ar@C60, were investigated by photoemission and density functional theory. The stoichiometry and the endohedral nature of Ar is checked by x-ray photoelectron spectroscopy and x-ray photoelectron diffraction. Valence band ultraviolet photoemission spectra show a strong hybridisation of the Ar 3p valence shell with the 6T1u molecular orbital of C60. A hybridisation gap of 1.6 +/- 0.2 eV is found. This is in agreement with density functional theory (DFT) that predicts 1.47 eV, and indicates Ar@C60 to be a noble gas compound with a strong coupling between Ar and the C60 cage. No giant Ar photoemission cross section as predicted for the gas phase in [Phys. Rev. Lett. 99, 243003 (2007)] was found.

Cited by in corpus (6)

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• First prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms
• Coherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60
• Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60
• Role of exchange interaction in self-consistent calculations of endohedral fullerenes