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Author | dc.contributor.author | Muñoz Castro, Alvaro | |
Author | dc.contributor.author | Gómez, Tatiana | |
Author | dc.contributor.author | MacLeod Carey, Desmond | |
Author | dc.contributor.author | Miranda Rojas, Sebastián | |
Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
Author | dc.contributor.author | Zagal Moya, José H. | |
Author | dc.contributor.author | Arratia Pérez, Ramiro | |
Admission date | dc.date.accessioned | 2018-12-20T14:06:45Z | |
Available date | dc.date.available | 2018-12-20T14:06:45Z | |
Publication date | dc.date.issued | 2016 | |
Cita de ítem | dc.identifier.citation | Journal of Physical Chemistry C, Volumen 120, Issue 13, 2018, Pages 7358-7364 | |
Identifier | dc.identifier.issn | 19327455 | |
Identifier | dc.identifier.issn | 19327447 | |
Identifier | dc.identifier.other | 10.1021/acs.jpcc.5b12580 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/153978 | |
Abstract | dc.description.abstract | © 2016 American Chemical Society.Gold-graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C6H6, C24H12, C54H16, and C96H18, focusing into different energetic terms related to the overall interaction. Our results characterize the neutral gold-PAH interaction nature with 45% of dispersion character, 35% of electrostatic, and 20% of covalent character, suggesting that moderate van der Waals character is mostly involved in the interaction, which increases according to the size of the respective PAH. The resulting surface charge distribution in the graphene model is a relevant parameter to take into account, since the ability of the surface charge to be reorganized over the polycyclic structure in both contact and surrounding regions is important in order to evaluate interactions and different interacting conformations. Our results suggest that for a Au12 contact surface of radius 4.13 Å, the covalent, electrostatic and dispersi | |
Lenguage | dc.language.iso | en | |
Publisher | dc.publisher | American Chemical Society | |
Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
Source | dc.source | Journal of Physical Chemistry C | |
Keywords | dc.subject | Electronic, Optical and Magnetic Materials | |
Keywords | dc.subject | Energy (all) | |
Keywords | dc.subject | Surfaces, Coatings and Films | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Título | dc.title | Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
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