Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Lustemberg, Pablo German | - |
| dc.creator | Abufager, Paula Natalia | - |
| dc.creator | Martiarena, Maria Luz | - |
| dc.creator | Busnengo, Heriberto Fabio | - |
| dc.date | 2016-06-15T19:08:29Z | - |
| dc.date | 2016-06-15T19:08:29Z | - |
| dc.date | 2014-09 | - |
| dc.date | 2016-06-10T18:38:31Z | - |
| dc.date.accessioned | 2019-04-29T15:33:12Z | - |
| dc.date.available | 2019-04-29T15:33:12Z | - |
| dc.date.issued | 2014-09 | - |
| dc.identifier | Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Adsorption of methanethiol on Au(111): role of Hydrogen bonds; Elsevier; Chemical Physics Letters; 610-611; 9-2014; 381-387 | - |
| dc.identifier | 0009-2614 | - |
| dc.identifier | http://hdl.handle.net/11336/6207 | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/296393 | - |
| dc.description | Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism. | - |
| dc.description | Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.description | Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.description | Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina | - |
| dc.description | Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Elsevier | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414006538 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2014.07.064 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.07.064 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-nd/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/11336/6207 | - |
| dc.subject | Methanethiol | - |
| dc.subject | H-bond | - |
| dc.subject | Dimer | - |
| dc.subject | DFT+D | - |
| dc.subject | Físico-Química, Ciencia de los Polímeros, Electroquímica | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Adsorption of methanethiol on Au(111): role of Hydrogen bonds | - |
| 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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