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Possidle Isomers and Electronic Structure of C60H36

Published online by Cambridge University Press:  28 February 2011

B. I. Dunlap ,
D. W. Brenner ,
R. C. Mowrey ,
J. W. Mintmire ,
D. H. Robertson  and
C. T. White
B. I. Dunlap
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
D. W. Brenner
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
R. C. Mowrey
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
J. W. Mintmire
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
D. H. Robertson
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
C. T. White
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375-5000.
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Abstract

Newly developed empirical hydrocarbon potentials and self-consistent first-principles local density functional methods are used to investigate possible isomers and the electronic structure of C60H36. Within the high symmetry Th structure conjectured by the groups at Rice University there are two inequivalent sets of hydrogen atoms containing twelve and twenty-four atoms respectively. Binding each set either inside or outside of the C60 cage leads to four isomers of C60H36 with inequivalent strain energies. Although we find that placing twelve hydrogens inside the cage can lead to a metastable structure, our calculated total energies suggest that the isomer with all the hydrogens on the outside of the cage is the energetically most stable.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 687
Copyright
Copyright © Materials Research Society 1991

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References

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