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Theoretical insights into adsorption of cobalt phthalocyanine on Ag(111): A combination of chemical and van der Waals bonding
Tyndall National Institute, University College Cork.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0003-3455-2877
2013 (Engelska)Ingår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, nr 45, s. 23887-23898Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

In this article we study in detail the interaction of cobalt phthalocyanine (CoPc) with the Ag(111) surface by means of density functional theory calculations (DFT). We discuss the electronic and geometric differences of the adsorbed CoPc as it interacts with the different binding sites of the surface, yielding deeper insight into the adsorption mechanism of organometallic molecules with noble metal surfaces. We interpret the experimentally observed 4-fold to 2-fold symmetry reduction upon interaction of phthalocyanine molecules with metal surfaces as caused by electronic effects originating from nonsymmetric interactions between the molecule and the surface. To asses the role of dispersion forces in bonding of CoPc to the surface we employ a semiempirical dispersion correction to standard DFT and compare the obtained molecule-surface separation with experimental measurements. We show that, in the case of CoPc, the molecule bonds to the surface mostly due to covalent bonding between Co and Ag, but with a considerable contribution from van der Waals bonding between the Pc ligand and the surface. We show in this case where the molecule-surface separation is mostly governed by covalent bonding between the central metal atom and the surface atoms that standard DFT performs reasonably well, as compared to the available experimental data.

Ort, förlag, år, upplaga, sidor
2013. Vol. 117, nr 45, s. 23887-23898
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URN: urn:nbn:se:ltu:diva-14460DOI: 10.1021/jp409127eISI: 000327110500049Scopus ID: 2-s2.0-84887941219Lokalt ID: dd23bd64-3f74-4261-8b4c-7b42fe8bc452OAI: oai:DiVA.org:ltu-14460DiVA, id: diva2:987433
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Validerad; 2013; 20131202 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2018-07-10Bibliografiskt granskad

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