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 at OmahaFollow
Yi Gao, University of Nebraska-LincolnFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Robert D. Bolskar, TDA Research Corporation, Wheat Ridge, COFollow
P. Jeppson, Center for Nanoscale Science and Engineering, North Dakota State University, Fargo, ND
Ning Wu, University of Nebraska-LincolnFollow
A. N. Caruso, Center for Nanoscale Science and Engineering, North Dakota State University, Fargo, NDFollow
Peter Dowben, University of Nebraska - LincolnFollow

Document Type

Article

Publication Date

2-6-2007

Publication Title

Journal of Physics: Condensed Matter

Volume

19

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 confi rm a strong hybridization between the valence states of Gd and the C 2p states of the fullerene cage.

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.

Recommended Citation

Sabirianov, Renat F.; Mei, Wai-Ning; Lu, Jing; Gao, Yi; Zeng, Xiao Cheng; Bolskar, Robert D.; Jeppson, P.; Wu, Ning; Caruso, A. N.; and Dowben, Peter, "Correlation Effects and Electronic Structure of Gd@C60" (2007). Physics Faculty Publications. 41.
https://digitalcommons.unomaha.edu/physicsfacpub/41