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Special C44 Isomers

Published online by Cambridge University Press:  22 February 2011

C.T. White ,
M. Lyons ,
D.W. Brenner ,
J.W. Mintmire ,
D.H. Robertson ,
R.C. Mowrey  and
B.I. Dunlap
C.T. White
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
M. Lyons
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
D.W. Brenner
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
J.W. Mintmire
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
D.H. Robertson
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
R.C. Mowrey
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
B.I. Dunlap
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375
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Abstract

O'Keefe, Ross, and Baronavski, using laser vaporization of graphite and time-of-flight mass spectrometric detection have observed enhanced abundances of C+N cluster ions not only for n=50 and 60 but also for N = 44. Stimulated by this experimental result we have carried out a search for unusually stable C44 fullerene isomers. In this search, all possible 87 fullerene isomers of C44 were first generated and then classified according to the number of bonds, p, shared by abutting pentagons. We found that for C44 the minimum value of p is 8 and that there are only two C44 fullerenes with this value of p. Self-consistent geometry optimized calculations at the AM1 level show that these two special C44 fullerene isomers—although differing from one another by only about 0.1 eV in total energy—are over 1.0 eV more stable than any of the other possible 85 fullerene isomers of C44. These self-consistent-field calculations not only single out these two C44 fullerenes for special attention, but also further confirm the instability of abutting pentagons for lower fullerenes (those fullerenes with less than 60 carbon atoms).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 349: Symposium T – Novel Forms of Carbon II , 1994 , 331
Copyright
Copyright © Materials Research Society 1994

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References

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