DFT Computation Of Metal-Phthalocyanines Bonded To Ag(111)
2007 (English)Conference paper, Poster (Refereed)
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) . Our calculations use the generalized gradient approximation (GGA) parameterization by Pedrew-Burke-Ernzerhof (PBE) for the exchange-correlation energy . 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
IdentifiersURN: urn:nbn:se:ltu:diva-34543Local ID: 8c3d6311-5b78-4b68-8cc0-df500826369bOAI: oai:DiVA.org:ltu-34543DiVA: diva2:1007794
International Conference on the Applications of Density Functional Theory : 26/08/2007 - 31/08/2007
Upprättat; 2007; 20130826 (andbra)2016-09-302016-09-30Bibliographically approved