Ab initio study of benzene adsorption on the Cu(1 1 0) surface and simulation of STM images

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dc.contributor.author Rogers, BL
dc.contributor.author Shapter, JG
dc.contributor.author Ford, MJ
dc.date.accessioned 2009-06-26T04:12:57Z
dc.date.issued 2004-01-01
dc.identifier.citation Surface Science, 2004, 548 (1-3), pp. 29 - 40
dc.identifier.issn 0039-6028
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 Å. 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. © 2003 Elsevier B.V. All rights reserved.
dc.language eng
dc.relation.hasversion Accepted manuscript version
dc.relation.isbasedon 10.1016/j.susc.2003.11.026
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(1 1 0) surface and simulation of STM images
dc.type Journal Article
dc.parent Surface Science
dc.journal.volume 1-3
dc.journal.volume 548
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 0306 Physical Chemistry (Incl. Structural)
dc.for 0204 Condensed Matter Physics
dc.personcode 020323
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.description.keywords Ab initio quantum chemical methods and calculations
dc.description.keywords Aromatics
dc.description.keywords Copper
dc.description.keywords Density functional calculations
dc.description.keywords Physical adsorption
dc.description.keywords Scanning tunneling microscopy
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Open Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
utslib.collection.history Uncategorised (ID: 363)
utslib.collection.history General (ID: 2)
utslib.collection.history General Collection (ID: 346) [2015-05-15T14:11:24+10:00]


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