Reference : Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25127
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
-
Liu, Wei [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany]
Carrasco, Javier [Instituto de Catalisis y Petroleoquımica, CSIC, Marie Curie 2, E-28049 Madrid, Spain]
Santra, Biswajit [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany > > > ; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA]
Angelos, Michaelides [Thomas Young Centre, London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kingdom]
Scheffler, Matthias [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany]
2012
PHYSICAL REVIEW B
AMER PHYSICAL SOC
86
24
Yes (verified by ORBilu)
International
1098-0121
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[en] 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.
http://hdl.handle.net/10993/25127
10.1103/PhysRevB.86.245405
Article

File(s) associated to this reference

Fulltext file(s):

FileCommentaryVersionSizeAccess
Open access
Benzene adsorbed on metals: concerted effect of covalency and van der Waals bonding.pdfPublisher postprint745.35 kBView/Open

Bookmark and Share SFX Query

All documents in ORBilu are protected by a user license.