Ab initio study of benzene adsorption on the Cu(110) surface and simulation of STM images

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dc.contributor.author Rogers, B en_US
dc.contributor.author Shapter, Joe G en_US
dc.contributor.author Ford, Mike en_US
dc.date.accessioned 2009-06-26T04:12:57Z
dc.date.available 2009-06-26T04:12:57Z
dc.date.issued 2004 en_US
dc.identifier 2004000139 en_US
dc.identifier.citation Rogers B, Shapter Joe G, and Ford Michael 2004, 'Ab initio study of benzene adsorption on the Cu(110) surface and simulation of STM images', Elsevier Science Bv, vol. 548, no. 1-3, pp. 29-40. en_US
dc.identifier.issn 0039-6028 en_US
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/753
dc.description.abstract The adsorption of benzene molecules onto the Cu(1 1 0) surface has been studied using a crystalline linear combination of atomic orbitals approximation (LCAO). Adsorption energetics have been modelled at both the Hartree?Fock (HF) and density functional theory (DFT) level, and scanning tunneling microscope (STM) images generated for the preferred adsorption geometry. The calculated binding energies are strongly dependent upon basis set superposition errors (BSSE). As expected HF provides a relatively poor description of this loosely bound system, and is found to be unbound when BSSE is taken into account. Inclusion of electron correlation through DFT methods gives an optimised binding energy of 106 kJ mol-1 with the benzene molecule occupying a bridging site between the rows of surface copper atoms and an adsorption height of approximately 2 ?. This figure takes account of relaxation of benzene upon adsorption with the hydrogen atoms tilting away from the surface. Our predicted energetics compare favourably with previous theoretical studies using cluster methods and experimental binding energies determined from temperature programmed desorption (TPD). We have also simulated scanning tunneling microscope (STM) images using the Tersoff and Hamann method and compare our results with recent experimental measurements. Our simulation suggests the experimental image results from a benzene dimer rather than an isolated molecule. en_US
dc.publisher Elsevier Science Bv en_US
dc.relation.hasversion Accepted manuscript version
dc.relation.isbasedon http://dx.doi.org/10.1016/j.susc.2003.11.026 en_US
dc.rights NOTICE: this is the author’s version of a work that was accepted for publication in Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Surface Science, [Volume 548, Issues 1–3, 1 January 2004, Pages 29–40)] DOI# http://dx.doi.org/10.1016/j.susc.2003.11.026
dc.title Ab initio study of benzene adsorption on the Cu(110) surface and simulation of STM images en_US
dc.parent Surface Science en_US
dc.journal.volume 548 en_US
dc.journal.number 1-3 en_US
dc.publocation Amsterdam, The Netherlands en_US
dc.identifier.startpage 29 en_US
dc.identifier.endpage 40 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.for 020400 en_US
dc.personcode 0000021984 en_US
dc.personcode 0000020513 en_US
dc.personcode 020323 en_US
dc.percentage 60 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.description.keywords Ab initio quantum chemical methods and calculations; density functional calculations; scanning tunneling microscopy; physical adsorption; copper; aromatics en_US
dc.staffid 020323 en_US

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