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Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study

Kuenzel, Daniela; Gross, Axel; Künzel, Daniela; Markert, Thomas; Groß, Axel; Benoit, David M.


Daniela Kuenzel

Axel Gross

Daniela Künzel

Thomas Markert

Axel Groß

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry


Host-guest networks formed by ordered organic layers are promising candidates for applications in molecular storage and quantum computing. We have studied 2-dimensionally ordered surface template structures of bis(terpyridine)-derived molecules (BTPs) on graphite using force field and DFT methods and compared the results to recent experimental observations. In order to determine the force field best suited for surface calculations, bond lengths and angles, torsional potentials, adsorption and stacking energies of smaller aromatic molecules were calculated with different force fields (Compass, UFF, Dreiding and CVFF). Density functional perturbation theory calculations were used to study the intermolecular interactions between 3,3′-BTP molecules. Structural properties, adsorption energies and rotational barriers of the 3,3′-BTP surface structure and its host-guest systems with phthalocyanine (PcH 2 ) or excess 3,3′-BTP as guest molecules have been addressed. In addition, STM images of oligopyridine and phthalocyanine molecules were simulated based on periodic and local density functional theory calculations. © the Owner Societies 2009.


Künzel, D., Markert, T., Groß, A., & Benoit, D. M. (2009). Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study. Physical chemistry chemical physics : PCCP, 11(39), 8867-8878.

Journal Article Type Article
Acceptance Date Apr 19, 2009
Online Publication Date Aug 4, 2009
Publication Date Aug 4, 2009
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 11
Issue 39
Pages 8867-8878
Keywords scanning-tunneling-microscopy; gaussian pseudopotentials; solid-liquid interface; augmented-wave method; host-guest network; ab-initio ;copper-phthalocyanine molecular-structure; pyrolytic-graphite; internal-rotation
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