English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/130316
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
Exportar a otros formatos:

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

AuthorsLara Castells, María Pilar de ; Mitrushchenkov, Alexander O. ; Stoll, H.
Issue Date5-May-2015
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 143: 102804 (2015)
Abstract© 2015 AIP Publishing LLC. A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag2/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
Description15 págs.; 7 figs.; 3 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.4919397
Identifiersdoi: 10.1063/1.4919397
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Combining.pdf1,47 MBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

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