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Electronic states in heavily Li-doped graphite nanoclusters

Published online by Cambridge University Press:  31 January 2011

M. Yagi ,
R. Saito ,
T. Kimura ,
G. Dresselhaus  and
M. S. Dresselhaus
M. Yagi
Affiliation:
Department of Electronics Engineering, University of Electro-Communication, Chofu, 182–8585 Tokyo, Japan
R. Saito
Affiliation:
Department of Electronics Engineering, University of Electro-Communication, Chofu, 182–8585 Tokyo, Japan
T. Kimura
Affiliation:
Department of Electronics Engineering, University of Electro-Communication, Chofu, 182–8585 Tokyo, Japan
G. Dresselhaus
Affiliation:
Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
M. S. Dresselhaus
Affiliation:
Department of Electrical Engineering and Computer Science and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Abstract

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Negative ion states for Li atoms are found in graphite nanoclusters heavily doped with lithium using a semiempirical calculational method. These calculations identify a quasi-stable site for a negative Li ion near the terminated hydrogen atoms, and this site becomes very stable in the presence of the Coulomb interaction between Li ions. The total charge transfer from Li ions to the graphite clusters does not depend on the number of Li atoms per cluster but rather on the relative geometries of the Li atoms on the cluster. The relationship of these findings to the findings in the 7Li nuclear magnetic resonance experiments and to the performance of Li secondary batteries is discussed.

Type
Articles
Information
Journal of Materials Research , Volume 14 , Issue 9 , September 1999 , pp. 3799 - 3804
Copyright
Copyright © Materials Research Society 1999

References

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