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A density functional study of Br on Cu(100) at low coverages
journal contribution
posted on 2013-02-04, 11:08 authored by Steven KennySteven Kenny, J.B. Pethica, R.G. EdgellDensity functional theory has been used to study the adsorption of Br on Cu(1 0 0) at low coverages. As expected, the most stable binding site for Br atoms is the fourfold hollow site. The barrier for Br hopping between adjacent hollow sites along 〈011〉 directions via twofold saddle points is estimated to be 0.23 eV, whereas the barrier for hopping along 〈010〉 directions via an on-top site is 0.37 eV. The low barriers for motion between hollow sites indicate that it should not be possible to image low coverages of Br on Cu(1 0 0) at room temperature in scanning tunnelling microscopy. It is suggested that features previously attributed to Br atoms in hollow sites should in fact be assigned to Br bound in surface copper vacancy sites.
History
School
- Science
Department
- Mathematical Sciences
Citation
KENNY, S.D., PETHICA. J.B. and EDGELL, R.G., 2003. A density functional study of Br on Cu(100) at low coverages. Surface Science, 524 (1-3), pp. 141 - 147.Publisher
© ElsevierVersion
- AM (Accepted Manuscript)
Publication date
2003Notes
This article was published in the journal, Surface Science [© Elsevier] and the definitive version is available at: http://dx.doi.org/10.1016/S0039-6028(02)02503-7ISSN
0039-6028Publisher version
Language
- en