Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/19916
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Prates Ramalho, Joao P. | pt |
dc.contributor.author | Gomes, Jose R. B. | pt |
dc.contributor.author | Illas, Francesc | pt |
dc.date.accessioned | 2017-12-07T19:29:16Z | - |
dc.date.available | 2017-12-07T19:29:16Z | - |
dc.date.issued | 2013 | pt |
dc.identifier.issn | 2046-2069 | pt |
dc.identifier.uri | http://hdl.handle.net/10773/19916 | - |
dc.description.abstract | This article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different surfaces. Focus is given to the interaction of atoms and molecules with metal, metal oxide and graphite surfaces or more complex systems. It will be shown that DFT approaches including van der Waals corrections present significant advances over standard exchange-correlation functionals for treating systems dominated by weak interactions. | pt |
dc.language.iso | eng | pt |
dc.publisher | ROYAL SOC CHEMISTRY | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/COMPETE/132936/PT | pt |
dc.rights | openAccess | por |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | pt |
dc.subject | RUTILE TIO2(110) SURFACE | pt |
dc.subject | SELF-INTERACTION ERROR | pt |
dc.subject | DFT CALCULATIONS | pt |
dc.subject | METAL-SURFACES | pt |
dc.subject | CUBTC MOF | pt |
dc.subject | XE ATOMS | pt |
dc.subject | ADSORPTION | pt |
dc.subject | EXCHANGE | pt |
dc.subject | GRAPHENE | pt |
dc.title | Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples | pt |
dc.type | article | pt |
dc.peerreviewed | yes | pt |
ua.distribution | international | pt |
degois.publication.firstPage | 13085 | pt |
degois.publication.issue | 32 | pt |
degois.publication.lastPage | 13100 | pt |
degois.publication.title | RSC ADVANCES | pt |
degois.publication.volume | 3 | pt |
dc.relation.publisherversion | 10.1039/c3ra40713f | pt |
dc.identifier.doi | 10.1039/c3ra40713f | pt |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations selected examples_10.1039c3ra40713f.pdf | 1.14 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.