Source:http://linkedlifedata.com/resource/pubmed/id/17181206
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
51
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| pubmed:dateCreated |
2006-12-21
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| pubmed:abstractText |
The atomic and electronic structures of fluorinated BN nanotubes (BNNTs) were investigated by generalized gradient approximation (GGA) density functional theory (DFT). The reaction energies of F2 with pristine single-walled BNNTs to form fluorinated BNNTs are exothermic up to 50% coverage. At lower F coverages (below 50%), fluorines prefer external attachments to boron atoms and stay as far away as possible. At 50% F coverage, fluorines favor attachment to all the boron atoms of the outer surface energetically. Such preferable fluorination patterns and highly exothermic reaction energies hold true for double-walled (and multiwalled) BNNTs when the outer tube surface is considered. Fluorination transforms BNNTs into p-type semiconductors at low F coverages, while high F coverages convert BNNTs into p-type conductors. Therefore, the electronic and transport properties of BNNTs can be engineered by fluorination, and this provides potential applications for fluorinated BNNTs in nanoelectronics.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Dec
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| pubmed:issn |
1520-6106
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
28
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| pubmed:volume |
110
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
25678-85
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| pubmed:dateRevised |
2007-3-23
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| pubmed:year |
2006
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| pubmed:articleTitle |
Atomic and electronic structures of fluorinated BN nanotubes: computational study.
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| pubmed:affiliation |
Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China. zhouzhen@nankai.edu.cn
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| pubmed:publicationType |
Journal Article
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