Correlation effects and electronic structure of Gd@C₆₀

Authors

Renat F. Sabirianov, University of Nebraska at OmahaFollow
Wai-Ning Mei, University of Nebraska at OmahaFollow
Jing Lu, University of Nebraska - Omaha
Yi Gao, University of Nebraska-LincolnFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
R. D. Bolskar, TDA Research Corporation, Wheat Ridge, CO
P. Jeppson, North Dakota State University, Fargo, ND
Ning Wu, University of Nebraska-Lincoln
A. N. Caruso, North Dakota State UniversityFollow
Peter A. Dowben, University of Nebraska-LincolnFollow

Date of this Version

2-1-2007

Comments

Published in Journal of Physics: Condensed Matter 19 (2007), 082201 (6 pp); doi:10.1088/0953-8984/19/8/082201 Online at http://stacks.iop.org/JPhysCM/19/082201 Copyright © 2007 IOP Publishing Ltd. Used by permission.

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.