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Strong 3p-T1u hybridization in Ar@C60


Morscher, M; Seitsonen, A; Ito, S; Takagi, H; Dragoe, N; Greber, T (2010). Strong 3p-T1u hybridization in Ar@C60. Physical Review. A, Atomic, Molecular and Optical Physics, 82(5):051201.

Abstract

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

© 2010 The American Physical Society

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

© 2010 The American Physical Society

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Additional indexing

Other titles:Strong 3p-T_{1u} hybridization in Ar@C_{60}
Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:530 Physics
540 Chemistry
Language:English
Date:2010
Deposited On:15 Feb 2011 21:26
Last Modified:05 Apr 2016 14:46
Publisher:American Physical Society
ISSN:1050-2947
Publisher DOI:10.1103/PhysRevA.82.051201
Related URLs:http://arxiv.org/abs/1007.0178
Permanent URL: http://doi.org/10.5167/uzh-45685

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