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Theory for New Carbon-Based Materials

Published online by Cambridge University Press:  25 February 2011

D.W. Brenner,
R.C. Mowrey,
J. W. Mintmire,
J.A. Harrison,
D.H. Robertson,
M. Lyons,
B.I. Dunlap and
C.T. White
D.W. Brenner
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
R.C. Mowrey
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
J. W. Mintmire
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
J.A. Harrison
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
D.H. Robertson
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
M. Lyons
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
B.I. Dunlap
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
C.T. White
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
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Abstract

We review results of our local-density-functional-based cluster calculations and molecular dynamics simulations of fullerenes and related structures. These include predictions of cohesive energies, electronic structures, and photoelectron spectra for a number of pure and chemically substituted fullerenes, studies of the resilience of C60 under severe compression and during surface collisions, simulations of the trapping of Hein the interior of C60, predictions of the strain energy, electronic and elastic properties of graphitic tubules, and simulations of the folding and curling of graphitic ribbons.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992, 275
Copyright
Copyright © Materials Research Society 1992

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References

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