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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Ranea, Victor Alejandro | - |
| dc.creator | De Andres, P.L. | - |
| dc.date | 2018-06-14T20:35:09Z | - |
| dc.date | 2018-06-14T20:35:09Z | - |
| dc.date | 2016-06 | - |
| dc.date | 2018-06-14T19:05:23Z | - |
| dc.date.accessioned | 2019-04-29T15:45:02Z | - |
| dc.date.available | 2019-04-29T15:45:02Z | - |
| dc.date.issued | 2016-06 | - |
| dc.identifier | Ranea, Victor Alejandro; De Andres, P.L.; Rotation assisted diffusion of water trimers on Pd{111}; Elsevier Science; Surface Science; 648; 6-2016; 256-261 | - |
| dc.identifier | 0039-6028 | - |
| dc.identifier | http://hdl.handle.net/11336/48724 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/301063 | - |
| dc.description | Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈w 102 [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier. | - |
| dc.description | Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina | - |
| dc.description | Fil: De Andres, P.L.. Donostia International Physics Center; España | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Elsevier Science | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.susc.2015.10.052 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602815003568 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/48724 | - |
| dc.subject | DENSITY FUNCTIONAL THEORY | - |
| dc.subject | DIFFUSION | - |
| dc.subject | PD{111} | - |
| dc.subject | ROTATIONS | - |
| dc.subject | TRIMER | - |
| dc.subject | WATER | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Rotation assisted diffusion of water trimers on Pd{111} | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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