Surface geometry of Cu{531}

Title: Surface geometry of Cu{531}
Creator: Jones, G.; Gladys, M. J.; Ottal, J.; Jenkins, S. J.; Held, G.
Relation: Physical Review B Vol. 79, Issue 16
Publisher Link: http://dx.doi.org/10.1103/PhysRevB.79.165420
Publisher: American Physical Society
Resource Type: journal article
Date: 2009
Description: We 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.
Subject: surface geometry; low-energy electron diffraction; density-functional theory; Cu{531}
Identifier: uon:7984
Identifier: http://hdl.handle.net/1959.13/916401
Identifier: ISSN:1098-0121
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