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Calculation of the Stability and the Polarizability of Isolated Fullerene Molecules as a Function of Charge State

Published online by Cambridge University Press:  25 February 2011

Andrew A. Quong  and
Mark R. Pederson
Andrew A. Quong
Affiliation:
NRC-NRL Research Associate
Mark R. Pederson
Affiliation:
Complex Systems Theory Branch, Code 4690, Naval Research Laboratory, Washington, DC 20375-5000
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Abstract

We present first-principles local density functional calculations of the electronic structure and energetics of neutral and negatively charged fullerene molecules. We find thatthe negatively charged -1 state is stable relative to the neutral molecule and that the -2 state is stable relative to the neutral molecule but not to the -1 state of the molecule. We have also performed calculations of the electronic polarizabilities for different charged states and developed a simple model to estimate the dielectric constant of fullerene based crystals.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 209
Copyright
Copyright © Materials Research Society 1992

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References

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