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DFT Study of the Monocyclic and Bicyclic Ring Geometries of C20

Published online by Cambridge University Press:  10 February 2011

Zhiqiang Wang ,
Paul Day  and
Ruth Pachter
Zhiqiang Wang
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702
Paul Day
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702
Ruth Pachter
Affiliation:
Materials Directorate, Wright Laboratory, WL/MLPJ, Wright-Patterson Air Force Base, Ohio 45433-7702
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Abstract

The monocyclic and bicyclic ring geometries of C20 are optimized using both the local density functional approximation (LDA) and gradient-corrected density functional theory (BLYP). The energy of the bicyclic ring is found to be higher than that of the monocyclic ring in both LDA and BLYP calculations. The BLYP results confirm the previous single point calculation based on Hartree-Fock geometries[1], which is in favor of the monocyclic ring geometry, while the LDA results still favor the cage geometry. LDA frequencies of both ring geometries are also presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 579
Copyright
Copyright © Materials Research Society 1996

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