Absorption energetics and simulation of STM images for fluorobenzene on the Cu(110) surface

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dc.contributor.author Rogers, BL
dc.contributor.author Shapter, JG
dc.contributor.author Ford, MJ
dc.date.accessioned 2009-12-21T03:53:01Z
dc.date.issued 2004-11
dc.identifier.citation Modelling and Simulation in Materials Science and Engineering, 2004, 12 (6), pp. 1109 - 1120
dc.identifier.issn 0965-0393
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/5830
dc.description.abstract A crystalline linear combination of atomic Orbitals approximation has been used at the density functional theory level to study the adsorption of fluorobenzene on the Cu(110) surface. Adsorption energetics have been modelled and scanning tunnelling microscope (STM) images have been generated for the preferred adsorption geometry using the Tersoff and Hamann method. An adsorption energy of -93.4 kJ mol-1 is calculated, with the fluorobenzene molecule occupying a bridging site between the rows of surface copper atoms and an adsorption height of approximately 2 A°. Relaxation effects involving a tilt of the hydrogen and fluorine atoms away from the surface are accounted for in the calculations. Our predicted energetics compare favourably with experimental binding energies determined from temperature programmed desorption. The simulated STM images are compared with recent theoretical STM images of benzene.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1088/0965-0393/12/6/005
dc.title Absorption energetics and simulation of STM images for fluorobenzene on the Cu(110) surface
dc.type Journal Article
dc.parent Modelling and Simulation in Materials Science and Engineering
dc.journal.volume 6
dc.journal.volume 12
dc.publocation Bristol, UK en_US
dc.publocation Sydney, Australia
dc.identifier.startpage 1109 en_US
dc.identifier.endpage 1120 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.conference Pan-Sydney Area Workshop on Visual Information Processing
dc.for 0912 Materials Engineering
dc.personcode 020323
dc.percentage 100 en_US
dc.classification.name Materials Engineering en_US
dc.classification.type FOR-08 en_US
dc.date.activity 2004-12-09
dc.location.activity Sydney, Australia
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


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