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Energetics of fullerenes with four-membered rings

Abstract:

The energetic cost of introducing square faces to fullerenes with adjacent pentagons is investigated theoretically. Relative energies of all 1735 hypothetical C40 cages that can be assembled from square, pentagonal, and hexagonal faces are calculated within two independent semiempirical models. All isomers are found to lie in local minima on the potential surface. The QCFF/PI (quantum consistent force field/π) and DFTB (density functional tight binding) approaches agree in predicting that no ...

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Publication status:
Published

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Publisher copy:
10.1021/jp9532226

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY More from this journal
Volume:
100
Issue:
17
Pages:
6984-6991
Publication date:
1996-04-25
DOI:
EISSN:
1541-5740
ISSN:
0022-3654
Pubs id:
pubs:45163
UUID:
uuid:05e756c6-6abb-4d2c-8959-5cc94593ddc9
Local pid:
pubs:45163
Source identifiers:
45163
Deposit date:
2012-12-19

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