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

Rogers, BL; Shapter, JG; Ford, MJ

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

Rogers, BL Shapter, JG Ford, MJ

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Publication Type:: Journal Article
Citation:: Modelling and Simulation in Materials Science and Engineering, 2004, 12 (6), pp. 1109 - 1120
Issue Date:: 2004-11-01

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Field	Value	Language
dc.contributor.author	Rogers, BL	en_US
dc.contributor.author	Shapter, JG	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2004-11-01	en_US
dc.identifier.citation	Modelling and Simulation in Materials Science and Engineering, 2004, 12 (6), pp. 1109 - 1120	en_US
dc.identifier.issn	0965-0393	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.	en_US
dc.relation.ispartof	Modelling and Simulation in Materials Science and Engineering	en_US
dc.relation.isbasedon	10.1088/0965-0393/12/6/005	en_US
dc.subject.classification	Materials	en_US
dc.title	Absorption energetics and simulation of STM images for fluorobenzene on the Cu(110) surface	en_US
dc.type	Journal Article
utslib.citation.volume	6	en_US
utslib.citation.volume	12	en_US
utslib.for	0912 Materials Engineering	en_US
dc.location.activity	Sydney, Australia
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
utslib.copyright.status	open_access
pubs.issue	6	en_US
pubs.publication-status	Published	en_US
pubs.volume	12	en_US

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.

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