English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/218361
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

DC FieldValueLanguage
dc.contributor.authorZobač, Vladimíres_ES
dc.contributor.authorRobles, Robertoes_ES
dc.contributor.authorLorente, Nicoláses_ES
dc.date.accessioned2020-08-21T09:08:05Z-
dc.date.available2020-08-21T09:08:05Z-
dc.date.issued2020-
dc.identifier.citationJournal of Physical Chemistry C 124(8): 4545-4551 (2020)es_ES
dc.identifier.issn1932-7447-
dc.identifier.urihttp://hdl.handle.net/10261/218361-
dc.descriptionarXiv:2004.13540v1es_ES
dc.description.abstractWe report on a theoretical study of adsorption of 4-acetylbiphenyl molecule and its diffusion properties in the main directions of the Au(111) surface. Structural changes of the molecule, which are induced by adsorption, lead to stronger conjugation of the π-system. The molecule is adsorbed in a flat configuration on the surface with roughly the same binding energy along the [11̅0] and [112̅] directions, in good agreement with experiments. Furthermore, the diffusion barriers imply an important directionality of the molecule–surface interactions. This is somewhat surprising because our calculations show that the prevailing interaction is the long-range molecule–surface van der Waals interaction. Despite its weakness, the van der Waals interaction discriminates the preferential adsorption sites as well as imposes a molecular geometry that needs to be considered when rationalizing the diffusion barriers.es_ES
dc.description.sponsorshipWe acknowledge the EU commission H2020 FETopen program Mechanics with Molecules, project number 766864. We are also grateful for financial support from the Spanish MICINN, project RTI2018-097895-B-C44. Computer resources were obtained at the RES computers Finisterrae II in project RES-QCM-2019-1-0024 and Cibeles in project RES-QS-2019-3-0012 and are gratefully acknowledged.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Chemical Societyes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/766864es_ES
dc.relationMICIU/ICTI2017-2020/RTI2018-097895-B-C44es_ES
dc.relationRTI2018-097895-B-C44/AEI/10.13039/501100011033es_ES
dc.relation.isversionofPreprintes_ES
dc.rightsopenAccesses_ES
dc.titleDirectionality in van der Waals interactions: the case of 4-acetylbiphenyl adsorbed on Au(111)es_ES
dc.typeartículoes_ES
dc.identifier.doihttp://dx.doi.org/10.1021/acs.jpcc.9b09599-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttps://doi.org/10.1021/acs.jpcc.9b09599es_ES
dc.identifier.e-issn1932-7455-
dc.contributor.funderEuropean Commissiones_ES
dc.contributor.funderAgencia Estatal de Investigación (España)es_ES
dc.contributor.funderMinisterio de Ciencia, Innovación y Universidades (España)es_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100011033es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
directAu.pdf2,77 MBAdobe PDFThumbnail
View/Open
Show simple item record
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.