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Theoretical and Experimental Study of Metal-phthalocyanines on Ag(111).
Tyndall National Institute, University College Cork.
School of Physics and Astronomy, University of Nottingham.
2009 (Engelska)Konferensbidrag, Poster (med eller utan abstract) (Refereegranskat)
Abstract [en]

Metal-phthalocyanines deposited and/or self-assembled on metal surface are considered as candidates for novel molecular sensors; molecular memories and photovoltaic cells. To study the adsorption of three metal-phthalocyanines (MPc (M=Co; Sn; Pb) on Ag(111) we performed density functional theory DFT calculations using the generalized gradient approximation (GGA) parameterization by Pedrew-Burke-Ernzerhof (PBE) for the exchange-correlation energy [1;2]. Three initial adsorption site were considered (hcp-hollow; fcc-hollow and on-top). Our results show that the most favourite adsorption site is hcp-hollow for SnPc and PbPc and on-top for CoPc. All calculated structures are compared with experimental data obtained by normal incidence X-ray standing wave spectroscopy (NIXSW) [3;4] Good agreement in binding geometries with experiment was found. To understand the hybridization of MPc s molecular orbitals with silver orbitals we have compared selected partial density of states PDOS for a free and adsorbed MPcs. SnPc and PbPc hybridize mostly with surface by central metal atom; however the effect from the aromatic rings is not negligible. Adsorption of CoPc on the silver surface results in a transfer of electron density from the surface to the central Co atom. After adsorption; the magnetic moment of CoPc is completely quenched which is in agreement with similar studies on adsorption on Au(111) [5]. Binding energies for all of systems are reported showing chemisorptive nature of the molecule-metal surface interaction

Ort, förlag, år, upplaga, sidor
2009.
Identifikatorer
URN: urn:nbn:se:ltu:diva-34986Lokalt ID: 952a358c-545c-4a83-879b-fe5256ba3265OAI: oai:DiVA.org:ltu-34986DiVA, id: diva2:1008238
Konferens
Nanoscale Simulators in Ireland. Meeting : 15/12/2008 - 16/12/2008
Anmärkning
Upprättat; 2009; 20130412 (andbra)Tillgänglig från: 2016-09-30 Skapad: 2016-09-30 Senast uppdaterad: 2017-11-25Bibliografiskt granskad

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Larsson, Andreas

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