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DFT Computation Of Metal-Phthalocyanines Bonded To Ag(111)
Tyndall National Institute, University College Cork.
School of Physics and Astronomy, University of Nottingham.
School of Physics and Astronomy, University of Nottingham.
2007 (English)Conference paper, Poster (Refereed)
Abstract [en]

To study the adsorption of metal-phthalocyanines (MPc (M=Co; Sn; Pb) on the Ag(111) surface we have performed electronic structure calculations using a cluster representation of the surface within the framework of density functional theory (DFT) [1]. Our calculations use the generalized gradient approximation (GGA) parameterization by Pedrew-Burke-Ernzerhof (PBE) for the exchange-correlation energy [2]. We have investigated bonding on three surface adsorption sites (hcp-hollow; fcc-hollow and on-top). SnPc was found to adsorb weakly to the surface (0.15 to 0.25 eV); and to prefer hollow bonding rather than on-top bonding. The distance between the Sn atom and the top layer Ag-surface atoms (hcp-hollow and fcc-hollow) is consistent with experimental data obtained by normal incidence X-ray standing wave spectroscopy (NIXSW) [3;4]. CoPc is much more strongly bound to the Ag(111) surface and was found to prefer the on-top site. The calculated binding energy is 1.2 eV and the distance between the Co atom and the top layer Ag atoms is 3 (which also matched the experimental data well). For PbPc; successful adsorption was only obtained on the hcp-hollow site with a binding energy of 0.5 eV. For each of these systems we have found good agreement in binding geometries with experimental data.

Place, publisher, year, edition, pages
URN: urn:nbn:se:ltu:diva-34543Local ID: 8c3d6311-5b78-4b68-8cc0-df500826369bOAI: diva2:1007794
International Conference on the Applications of Density Functional Theory : 26/08/2007 - 31/08/2007
Upprättat; 2007; 20130826 (andbra)Available from: 2016-09-30 Created: 2016-09-30

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