St Andrews Research Repository

St Andrews University Home
View Item 
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  • Register / Login
JavaScript is disabled for your browser. Some features of this site may not work without it.

Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

Thumbnail
View/Open
LH16412MR.PDF (1.000Mb)
Date
22/11/2017
Author
Garrido Torres, Jose Antonio
Ramberger, Benjamin
Fruchtl, Herbert Anton
Schaub, Renald
Kresse, Georg
Funder
Scottish Funding Council
Grant ID
SCISS HR07003
Keywords
QC Physics
DAS
Metadata
Show full item record
Abstract
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage and reactive metals. The results are also compared with more approximate methods, including vdW-density functional theory (DFT), as well as dispersion corrected DFT functionals. Although dispersion corrected DFT can yield accurate results, for instance, on coinage metals, the adsorption energies are clearly overestimated on more reactive transition metals. Furthermore, coverage dependent adsorption energies are well described by the RPA. This shows that for the description of aromatic molecules on metal surfaces further improvements in density functionals are necessary, or more involved many body methods such as the RPA are required.
Citation
Garrido Torres , J A , Ramberger , B , Fruchtl , H A , Schaub , R & Kresse , G 2017 , ' Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation ' , Physical Review Materials , vol. 1 , no. 6 , 060803(R) . https://doi.org/10.1103/PhysRevMaterials.1.060803
Publication
Physical Review Materials
Status
Peer reviewed
DOI
https://doi.org/10.1103/PhysRevMaterials.1.060803
ISSN
2475-9953
Type
Journal article
Rights
© 2017 American Physical Society. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1103/PhysRevMaterials.1.060803
Description
The authors acknowledge financial support from the Scottish Funding Council (through EaStCHEM and SRD-Grant HR07003) and from EPSRC (PhD studentship for JAGT, EP/M506631/1). Funding by the Austrian Science Fund (FWF): F41 (SFB ViCoM) is grateful acknowledged.
Collections
  • University of St Andrews Research
URI
http://hdl.handle.net/10023/12155

Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.

Advanced Search

Browse

All of RepositoryCommunities & CollectionsBy Issue DateNamesTitlesSubjectsClassificationTypeFunderThis CollectionBy Issue DateNamesTitlesSubjectsClassificationTypeFunder

My Account

Login

Open Access

To find out how you can benefit from open access to research, see our library web pages and Open Access blog. For open access help contact: openaccess@st-andrews.ac.uk.

Accessibility

Read our Accessibility statement.

How to submit research papers

The full text of research papers can be submitted to the repository via Pure, the University's research information system. For help see our guide: How to deposit in Pure.

Electronic thesis deposit

Help with deposit.

Repository help

For repository help contact: Digital-Repository@st-andrews.ac.uk.

Give Feedback

Cookie policy

This site may use cookies. Please see Terms and Conditions.

Usage statistics

COUNTER-compliant statistics on downloads from the repository are available from the IRUS-UK Service. Contact us for information.

© University of St Andrews Library

University of St Andrews is a charity registered in Scotland, No SC013532.

  • Facebook
  • Twitter