1. The crystalline structure of the phenazine overlayer physisorbed on a graphite surface.
- Author
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Brewer, Adam Y., Sacchi, Marco, Parker, Julia E., Truscott, Christopher L., Jenkins, Stephen J., and Clarke, Stuart M.
- Subjects
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CRYSTAL structure , *PHENAZINE , *GRAPHITE , *MONOMOLECULAR films , *X-ray diffraction , *DENSITY functional theory , *CRYSTAL lattices - Abstract
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 parametersa= 13.55 Å andb= 10.55 Å, which contains 2 molecules. The plane group of the unit cell isp2gg, 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. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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