Correlation effects and electronic structure of Gd@C60

doi:10.1088/0953-8984/19/8/082201

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Correlation effects and electronic structure of Gd@C₆₀

R F Sabirianov et al 2007 J. Phys.: Condens. Matter 19 082201 (6pp) doi: 10.1088/0953-8984/19/8/082201

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R F Sabirianov^1,2,8, W N Mei^1,2, Jing Lu^1,3, Y Gao^2,4, X C Zeng^2,4, R D Bolskar⁵, P Jeppson⁶, Ning Wu^2,7, A N Caruso⁶ and P A Dowben^2,7
¹ Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266, USA
² Nebraska Center for Materials and Nanoscience, University of Nebraska—Lincoln, Lincoln, NE 68588, USA
³ Mesoscopic Physics Laboratory, Department of Physics, Peking University, Beijing 100871, People's Republic of China
⁴ Department of Chemistry, University of Nebraska—Lincoln, Lincoln, NE 68588, USA
⁵ TDA Research Corporation, Wheat Ridge, CO 80033, USA
⁶ Center for Nanoscale Science and Engineering, North Dakota State University, Fargo, ND 58102, USA
⁷ Department of Physics, University of Nebraska—Lincoln, Lincoln, NE 68588, USA
⁸ Author to whom any correspondence should be addressed
E-mail: rsabiria@unomaha.edu

Abstract. We have investigated the electronic structure of Gd@C₆₀ using ab initio calculations, photoemission and resonant photoemission (constant initial state spectroscopy). In comparing our calculations based on the local spin density approximation and the Hubbard model description with the observed photoemission spectra, we conclude that Gd 4f states exhibit enhanced correlation energies. These correlation energies have values larger than those normally observed in metallic gadolinium and gadolinium compounds. We attributed the enhanced correlation to the diminished screening of the encapsulated Gd. Both calculation and experiment confirm a strong hybridization between the valence states of Gd and the C 2p states of the fullerene cage.

Print publication: Issue 8 (28 February 2007)
Received 1 December 2006, in final form 5 January 2007
Published 6 February 2007

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Correlation effects and electronic structure of Gd@C₆₀

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