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The crystalline structure of the phenazine monolayer physisorbed on a graphite surface

DOI: 10.1080/00268976.2013.793844 DOI Help

Authors: Stuart Clarke (University of Cambridge) , Adam Brewer (University of Cambridge) , Marco Sacchi (University of Cambridge) , Julia Parker (Diamond Light Source) , Christopher Truscott (University of Cambridge) , Stephen J. Jenkins (University of Cambridge)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Molecular Physics , VOL 111 (24) , PAGES 3823-2830

State: Published (Approved)
Published: December 2013
Diamond Proposal Number(s): 7761

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 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.

Journal Keywords: Monolayer; Physisorption; Synchrotron; Dft; Phenazine

Subject Areas: Chemistry


Instruments: I11-High Resolution Powder Diffraction