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Interactions of Metal-phthalocyanines MPc (M=Co; Sn; Pb) with Silver Surface Ag(111): A Density Functional Study
Tyndall National Institute, University College Cork.
School of Physics and Astronomy, University of Nottingham.
School of Physics and Astronomy, University of Nottingham.
2008 (English)Conference paper, Presentation (Refereed)
Abstract [en]

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) [1]. Our calculations use the generalized gradient approximation (GGA) parameterization by Pedrew-Burke-Ernzerhof (PBE) for the exchange-correlation energy [2] and multipole accelerated resolution of identity method [3]. 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
URN: urn:nbn:se:ltu:diva-38432Local ID: cd5d1f98-4649-42e6-bed4-fbd4e40b6ae6OAI: diva2:1011933
International Conference from Nanoparticles and Nanomaterials to Nanodevices : 16/06/2008 - 18/06/2008
Upprättat; 2008; 20130619 (andbra)Available from: 2016-10-03 Created: 2016-10-03

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