The crystalline structure of the phenazine overlayer physisorbed on a graphite surface
Brewer, Adam Y
Parker, Julia E
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Taylor & Francis
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Brewer, A. Y., Sacchi, M., Parker, J. E., Truscott, C., Jenkins, S., & Clarke, S. (2013). The crystalline structure of the phenazine overlayer physisorbed on a graphite surface. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 111 3823-3830. https://doi.org/10.1080/00268976.2013.793844
The monolayer crystal structure of phenazine adsorbed on graphite is determined by a combination of synchrotron X-ray diffraction and DFT calculations. The molecules adopt a rectangular unit cell with lattice parameters a = 13.55 Å and b = 10.55 Å, which contains 2 molecules. The plane group of the unit cell is p2gg, and each molecule is essentially flat to the plane of the surface, with only a small amount of out-of-plane tilt. Density Functional Theory (DFT) calculations find a minimum energy structure with a unit cell which agrees within 7.5% with that deduced by diffraction. DFT including dispersion force corrections (DFT+D) calculations help to identify the nature of the intermolecular bonding. The overlayer interactions are principally van der Waals, with a smaller contribution from weak C-H•••N hydrogen bonds. This behaviour is compared with that of 4,4’-bipyridyl.
monolayer, physisorption, synchrotron, DFT, phenazine
We acknowledge financial support for AB from an EPSRC DTA award from the Department of Chemistry, University of Cambridge; and BP for financial support for CT. We thank Diamond Light Source for access to beamline I11 (EE7761) that contributed to the results presented here. The DFT calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service.
External DOI: https://doi.org/10.1080/00268976.2013.793844
This record's URL: https://www.repository.cam.ac.uk/handle/1810/246326