Theoretical study of C[sub 90] and C[sub 96] fullerene isomers
- Rice Univ., Houston, TX (United States)
The 46 isomers of C[sub 90] and the 187 isomers of C[sub 96] having no abutting pentagons have been examined using molecular mechanics (MM3), modified neglect of atomic overlap (MNDO), tight-binding, and ab initio minimum basis Hartree-Fock self-consistent field (SCF) methods. For each size fullerene, several isomers have comparatively low energies, but all methods agree on a C[sub 2] structure for C[sub 90], and all methods except tight-binding predict a D[sub 2] structure for C[sub 96] to be the most stable. These results are compared to previous predictions for these fullerenes, and their possible consequences for resolution of the experimental C[sub 90] and C[sub 96] soot are discussed as well. 34 refs., 2 figs., 2 tabs.
- OSTI ID:
- 7019676
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 98:16; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360602 -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CARBON
CHEMICAL REACTIONS
ELEMENTS
FORECASTING
FULLERENES
HARTREE-FOCK METHOD
ISOMERIZATION
ISOMERS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NONMETALS
SOOT