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Issue 39, 2009
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Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study

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Abstract

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 (PcH2) 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.

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

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Publication details

The article was received on 14 Apr 2009, accepted on 19 Jun 2009 and first published on 04 Aug 2009


Article type: Paper
DOI: 10.1039/B907443K
Citation: Phys. Chem. Chem. Phys., 2009,11, 8867-8878
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    Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study

    D. Künzel, T. Markert, A. Groß and D. M. Benoit, Phys. Chem. Chem. Phys., 2009, 11, 8867
    DOI: 10.1039/B907443K

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