English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/138250
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:

Title

Towards a better modelisation of carbon-based nanomaterials

AuthorsFernández-Perea, Ricardo CSIC ORCID; Cabrillo García, Carlos CSIC ORCID; Mukhopadhyay, S.; Fernández-Alonso, F.; Bermejo, Francisco Javier CSIC ORCID
Issue Date2015
CitationScience &Technology Facilities Council, U.K. 003: 254 (2015)
AbstractThe strong indications of the untapped potential of Carbon-based nanostructured materials as next-generation sorbents come mainly from simulation and theoretical work [1]. Dispersive interactions among the various carbon nanostructures (graphene, nanotubes, etc) as well as with guest molecules (H2, CO2, etc) are at the core of the relevant physical mechanisms involved. However, the vast majority of the “in-silico” studies rely on effective pairwise descriptions of the dispersive forces (Lennard-Jones). Recent developments of new van-der-Waals DFT functionals [2] provide a convenient starting point to attain a more accurate representation. By making recourse of the SCARF-RAL cluster we have calculated the energy barriers involved in a specific type of stacking fault in graphite using a dispersive DFT functional. The calculations agree well with the experimental data but, the comparison with the standard pairwise potential calculations reveals a discrepancy of an order of magnitude. We show here our ongoing study of the limits as well as of possible improvements of classical pairwise modelisations of the interlayer interactions.
DescriptionProceedings of the Molecular Spectroscopy Science Meeting 2015; Open Access funded by Creative Commons Atribution Licence 3.0
URIhttp://hdl.handle.net/10261/138250
Identifiersissn: 1358-6254
Appears in Collections:(CFMAC-IEM) Artículos
Files in This Item:
File Description SizeFormat 
Towards0001.pdf757,5 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 


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