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

Brewer, AY, Sacchi, M, Parker, JE, Truscott, CL, Jenkins, SJ and Clarke, SM (2013) The crystalline structure of the phenazine overlayer physisorbed on a graphite surface Molecular Physics: an international journal in the field of chemical physics, 111 (24). pp. 3823-3830.

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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.

Item Type: Article
Subjects : Chemistry
Authors :
NameEmailORCID
Brewer, AYUNSPECIFIEDUNSPECIFIED
Sacchi, Mm.sacchi@surrey.ac.ukUNSPECIFIED
Parker, JEUNSPECIFIEDUNSPECIFIED
Truscott, CLUNSPECIFIEDUNSPECIFIED
Jenkins, SJUNSPECIFIEDUNSPECIFIED
Clarke, SMUNSPECIFIEDUNSPECIFIED
Date : 7 May 2013
Funders : Engineering and Physical Sciences Research Council (EPSRC)
Identification Number : 10.1080/00268976.2013.793844
Copyright Disclaimer : © 2013 Taylor & Francis
Uncontrolled Keywords : Monolayer, Physisorption, Synchrotron, DFT, Phenazine
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:56
Last Modified : 18 May 2017 12:53
URI: http://epubs.surrey.ac.uk/id/eprint/840858

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