Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Velez, Patricio | - |
| dc.creator | Dassie, Sergio Alberto | - |
| dc.creator | Leiva, Ezequiel Pedro M. | - |
| dc.date | 2019-02-21T17:55:52Z | - |
| dc.date | 2019-02-21T17:55:52Z | - |
| dc.date | 2010-06 | - |
| dc.date | 2019-01-14T15:00:42Z | - |
| dc.date.accessioned | 2019-04-29T15:34:53Z | - |
| dc.date.available | 2019-04-29T15:34:53Z | - |
| dc.date.issued | 2019-02-21T17:55:52Z | - |
| dc.date.issued | 2019-02-21T17:55:52Z | - |
| dc.date.issued | 2010-06 | - |
| dc.date.issued | 2019-01-14T15:00:42Z | - |
| dc.identifier | Velez, Patricio; Dassie, Sergio Alberto; Leiva, Ezequiel Pedro M.; Role of metal contacts in the mechanical properties of molecular nanojunctions: Comparative ab initio study of Au/1,8-octanedithiol and Au/4,4-bipyridine; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 23; 6-2010 | - |
| dc.identifier | 1098-0121 | - |
| dc.identifier | http://hdl.handle.net/11336/70616 | - |
| dc.identifier | 1550-235X | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/297082 | - |
| dc.description | A comparative study of the mechanical properties of Au/4, 4 ′ -bipyridine (4, 4′ BPD) and Au/1,8-octanedithiol (1,8 ODT) molecular nanojunctions is developed using different metal wires and small clusters to represent the metal contact. Rupture of the junction at different bonds is analyzed. While in the case of 1,8 ODT, rupture at Au-Au bonds is always found; in the case of 4, 4′ BPD, rupture of a N-Au bond also appears as possible. Comparison of rupture forces, maximum elongations and force constants with the experimental values lead to the conclusion that the most common geometrical arrangement in scanning tunneling microscopy break junctions should be that where the number of Au atoms is of the order of 4. Activation energies for the rupture of these structures are calculated at sample elongations. | - |
| dc.description | Fil: Velez, Patricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina | - |
| dc.description | Fil: Dassie, Sergio Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina | - |
| dc.description | Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | American Physical Society | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.235435 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.81.235435 | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| 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.subject | MECHANICAL PROPERTIES | - |
| dc.subject | MOLECULAR NANOJUNCTIONS | - |
| dc.subject | AB INITIO STUDY | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Role of metal contacts in the mechanical properties of molecular nanojunctions: Comparative ab initio study of Au/1,8-octanedithiol and Au/4,4-bipyridine | - |
| 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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