Proton-Transfer Mechanism in LaPO4
On the basis of the density functional calculations, the proton-transfer mechanism in LaPO4 has been investigated at the atomic scale within the transition state theory. Through the use of the nudged elastic band method, the minimum energy paths of typical proton-transfer processes were computed, in...
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| Veröffentlicht in: | Journal of physical chemistry. C 2007-07, Vol.111 (29), p.11003-11007 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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