English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

Liu, W., Carrasco, J., Santra, B., Michaelides, A., Scheffler, M., & Tkatchenko, A. (2012). Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B, 86(24): 245405. doi:10.1103/PhysRevB.86.245405.

Item is

Files

show Files
hide Files
:
e245405.pdf (Publisher version), 746KB
Name:
e245405.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2012
Copyright Info:
APS
License:
-
:
1583137.pdf (Correspondence), 71KB
 
File Permalink:
-
Name:
1583137.pdf
Description:
-
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Liu, Wei1, Author              
Carrasco, Javier2, Author
Santra, Biswajit1, 3, Author              
Michaelides, Angelos4, Author
Scheffler, Matthias1, Author              
Tkatchenko, Alexandre1, Author              
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Instituto de Cat´alisis y Petroleoqu´ımica, CSIC, Marie Curie 2, E-28049 Madrid, Spain, ou_persistent22              
3Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA, ou_persistent22              
4Thomas Young Centre, London Centre for Nanotechnology and Department of Chemistry, University College London,, London WC1E 6BT, United Kingdom, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals, ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions are accurately accounted for, the barrier to adsorption predicted by standard density-functional theory (DFT) calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed. Comparison to experimental data demonstrates that some of the recently developed methods for including vdW interactions in DFT allow quantitative treatment of both weakly and strongly adsorbed aromatic molecules on metal surfaces, extending the already excellent performance found for molecules in the gas phase.

Details

show
hide
Language(s): eng - English
 Dates: 2012-11-122012-06-192012-12-052012-12-05
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.86.245405
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Review B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : Published by the American Physical Society through the American Institute of Physics
Pages: - Volume / Issue: 86 (24) Sequence Number: 245405 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008