Source:http://linkedlifedata.com/resource/pubmed/id/15688652
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
1
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| pubmed:dateCreated |
2005-2-3
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| pubmed:abstractText |
The structure, vibrational spectra and electronic properties of the neutral, singly and doubly charged C52 fullerenes were studied by means of the Hartree-Fock method and density functional theory. Different isomers were considered, in particular those with the lowest possible number (five or six) of adjacent pentagons, and an isomer with a four-atom ring. For neutral and singly charged species, the most stable isomer is that with the lowest number of adjacent pentagons, namely five. However, for C(52)2+, the most stable structure has six adjacent pentagons. This finding, which contradicts the pentagon adjacency penalty rule, is a consequence of complete filling of the HOMO pi shell and the near-perfect sphericity of the most stable isomer. The simulated vibrational spectra show important differences in the positions and intensities of the vibrations for the different isomers.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jan
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| pubmed:issn |
1439-4235
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:volume |
6
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
92-100
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| pubmed:year |
2005
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| pubmed:articleTitle |
Structure and electronic properties of fullerenes C(52)q+: is C(52)2+ an exception to the pentagon adjacency penalty rule?
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| pubmed:affiliation |
Departamento de Química, C-9, Universidad Autónoma de Madrid, 28049-Madrid, Spain.
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| pubmed:publicationType |
Journal Article
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