Source:http://linkedlifedata.com/resource/pubmed/id/12906550
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
1
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| pubmed:dateCreated |
2003-8-8
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| pubmed:abstractText |
We present an ab initio study of the stability and defect reactions of neutral and charged H interstitial (H(i)) and H vacancy (H(v)) in KH2PO4 (KDP). We find that while there is no interaction between the neutral H(i) and the host, the addition of an electron leads to the ejection of a H host atom and the subsequent formation of an interstitial H2 molecule and a H(v). In sharp contrast, the addition of a hole results in the formation of a hydroxyl bond. Thus, H(i) in both charged states severs the H-bonded network. For the H(v), the addition of a hole leads to the formation of a peroxyl bridge. The neutral H(i) and the positively charged H(v) induce states in the gap. The results elucidate the underlying atomic mechanism for the defect reactions suggested by experiment.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jul
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| pubmed:issn |
0031-9007
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
4
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| pubmed:volume |
91
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
015505
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| pubmed:year |
2003
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| pubmed:articleTitle |
Electron- or hole-assisted reactions of H defects in hydrogen-bonded KDP.
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| pubmed:affiliation |
Department of Physics, California State University, Northridge, California 91330-8268, USA.
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| pubmed:publicationType |
Journal Article
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