Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface

Austen, K. F. and White, T. O. H. and Marmier, A. and Parker, S. C. and Artacho, E. and Dove, M. T. (2008) Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. Journal of Physics: Condensed Matter, 20 (3). 035215. DOI 10.1088/0953-8984/20/03/035215

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Official URL: http://dx.doi.org/10.1088/0953-8984/20/03/035215

Abstract

Ab initio calculations have been used to investigate the electronic and energetic behaviour accompanying the adsorption of aromatic molecules of different polarities onto an insulating hydrophobic surface, as a convenient model for the study of characteristic weak adsorption processes in biochemistry (ligand–receptor interactions) and geochemistry (aromatic pollutants on soil minerals). Four poly-chlorinated dibenzo-p-dioxin molecules of different polarities were chosen as adsorbates; the surface was the (001) surface of pyrophyllite, a chemically inert, weakly polar, covalently bonded surface. The fairly weak interactions were observed to be dominated by local electrostatics rather than global multipoles or hybridization. The polarization induced on the adsorbate has been analysed. A small transfer of electron density was also observed from the molecule to the surface.

Item Type: Article
Uncontrolled Keywords: 2007 AREP IA55
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 20
Page Range: 035215
Identification Number: 10.1088/0953-8984/20/03/035215
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:01
Last Modified: 23 Jul 2013 10:01
URI: http://eprints.esc.cam.ac.uk/id/eprint/128

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