Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Density Functional Study of Metal-Phthalocyanines Interactions With a Silver Surface Ag(111).
Tyndall National Institute, University College Cork.
School of Physics and Astronomy, University of Nottingham.
2007 (engelsk)Konferansepaper, Poster (with or without abstract) (Fagfellevurdert)
Abstract [en]

Metal phthalocyanines (MPc) are generally planar organic molecules comprising of a central metal atom surrounded by aromatic rings. Phthalocyanines are structurally similar to important biomolecules such as haemoglobin and chlorophyll and are commonly used in industry for pigmentation. They have been the focus of intense interest due to their electrical and (non-linear) optical properties. Deposited and/or slef-assembled on metal electrodes, phthalocyanines are attractive candidates for novel molecular sensors, memory, and light-harvesting components. Fundamental understanding of molecule-molecule and molecule-surface interaction is important when attempting to determine the charge transport characteristics of metal phthalocyanines. The most important are the interactions between first layer adsorbate molecules and the substrates, since these interactions determine the structural ordering of the organic films and therefore also have a considerable impact on the efficiency of optical, electronic, and magnetic properties of the system. 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) [1]. Our calculations use the generalized gradient approximation (GGA) parameterization by Pedrew-Burke-Ernzerhof (PBE) for the exchange-correlation energy [2]. 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, 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]. Adsorption of CoPc was found very site specific and to prefer the on-top binding site. The distance between the Co atom and the top layer Ag atoms is ~3 . For PbPc, successful adsorption was only obtained on the hcp-hollow site. For SnPc and PbPc binding energy is small fraction of eV, however CoPc bind much strongly to Ag(111) .For each of these systems we have found good agreement in binding geometries with experimental data

sted, utgiver, år, opplag, sider
2007.
Identifikatorer
URN: urn:nbn:se:ltu:diva-28484Lokal ID: 24db68a3-423c-4144-af63-b3e6378ad71cOAI: oai:DiVA.org:ltu-28484DiVA, id: diva2:1001682
Konferanse
Towards Reality in Nanoscale Materials : 10/12/2007 - 12/12/2007
Merknad
Upprättat; 2007; 20130821 (andbra)Tilgjengelig fra: 2016-09-30 Laget: 2016-09-30 Sist oppdatert: 2017-11-25bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Personposter BETA

Larsson, Andreas

Søk i DiVA

Av forfatter/redaktør
Larsson, Andreas

Søk utenfor DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric

urn-nbn
Totalt: 34 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf