Surface geometry of Cu{531}Jones, G., Gladys, M.J., Ottal, J., Jenkins, S.J. and Held, G. (2009) Surface geometry of Cu{531}. Physical Review B, 79 (16). 165420. ISSN 1098-0121 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1103/PhysRevB.79.165420 Abstract/SummaryWe present a combined quantitative low-energy electron diffraction (LEED) and density-functional theory (DFT) study of the chiral Cu{531} surface. The surface shows large inward relaxations with respect to the bulk interlayer distance of the first two layers and a large expansion of the distance between the fourth and fifth layers. (The latter is the first layer having the same coordination as the Cu atoms in the bulk.) Additional calculations have been performed to study the likelihood of faceting by comparing surface energies of possible facet terminations. No overall significant reduction in energy with respect to planar {531} could be found for any of the tested combinations of facets, which is in agreement with the experimental findings.
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