Reference : Insight into the description of van der Waals forces for benzene adsorption on transi...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/25087
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
English
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany]
Carrasco, Javier [CIC Energigune, Albert Einstein 48, 01510 Mi ̃nano, ́ Alava, Spain]
Liu, Wei [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany]
Michaelides, Angelos [Thomas Young Centre, London Centre for Nanotechnology and D epartment of Chemistry, University College London, London WC1E 6BT, United Kingdom]
28-Feb-2014
Journal of Chemical Physics
American Institute of Physics
140
8
Yes (verified by ORBilu)
International
0021-9606
1089-7690
New York
NY
[en] STM IMAGES ; SITE DEPENDENCE ; PT(111)
[en] Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed vdW-inclusive methods, interatomic vdW approaches that account for the nonlocal screening within the bulk [V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)] have emerged as promising candidates to account efficiently and accurately for the lack of long-range vdW forces in most popular DFT exchange-correlation functionals. Here we have used these two approaches to compute benzene adsorption on a range of close-packed (111) surfaces upon which it either physisorbs (Cu, Ag, and Au) or chemisorbs (Rh, Pd, Ir, and Pt). We have thoroughly compared the performance between the two classes of vdW-inclusive methods and when available compared the results obtained with experimental data. By examining the computed adsorption energies, equilibrium distances, and binding curves we conclude that both methods allow for an accurate treatment of adsorption at equilibrium adsorbate-substrate distances. To this end, explicit inclusion of electrodynamic screening in the interatomic vdW scheme and optimized exchange functionals in the case of nonlocal vdW density functionals is mandatory. Nevertheless, some discrepancies are found between these two classes of methods at large adsorbate-substrate separations.
http://hdl.handle.net/10993/25087
10.1063/1.4866175

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