Interactions of Metal-phthalocyanines MPc (M=Co; Sn; Pb) with Silver Surface Ag(111): A Density Functional Study
2008 (English)Conference paper, Presentation (Refereed)
Deposited and/or self-assembled on metal electrodes; metal-phthalocyanine are attractive candidates for novel molecular sensors; memory; and light-harvesting components. The knowledge of the their molecular geometry and electronic structure are crucial points in order to understand their interactions with surfaces. To study the adsorption of metal-phthalocyanines (MPc (M=Co; Sn; Pb) bonded parallel on the Ag(111) surface we have performed electronic structure calculations using a cluster representation (55 and 169 silver atoms) 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  and multipole accelerated resolution of identity method . We have investigated bonding on three surface adsorption sites (hcp-hollow; fcc-hollow and on-top). For each of these systems we have found good agreement in binding geometries with experimental data obtained by normal incidence X-ray standing wave spectroscopy (NIXSW) [4;5]. Binding energies and geometries for all systems are given. We propose flat chemisorption of respective MPcs on Ag(111).
Place, publisher, year, edition, pages
IdentifiersURN: urn:nbn:se:ltu:diva-38432Local ID: cd5d1f98-4649-42e6-bed4-fbd4e40b6ae6OAI: oai:DiVA.org:ltu-38432DiVA: diva2:1011933
International Conference from Nanoparticles and Nanomaterials to Nanodevices : 16/06/2008 - 18/06/2008
Upprättat; 2008; 20130619 (andbra)2016-10-032016-10-03