A density functional theory study of the reconstruction of gold (111) surfaces

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DOIResolve DOI: http://doi.org/10.1021/jp411368v
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TypeArticle
Journal titleJournal of Physical Chemistry C
ISSN1932-7447
Volume118
Issue29
Pages1562415629; # of pages: 6
SubjectGold; Density functional theory studies; Gold particles; Reconstructed surfaces; Sub nanometers; Type reconstruction; Unit cells; Repair
AbstractWe studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than ∼2.95 nm in the [11̄0] direction are not more stable than the unreconstructed surface, and this may explain why (p × √3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 × √3) and (23 × √3) unit cells, usually reported in experiments, are isoenergetic.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21272796
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Record identifier40c87798-c5dd-4417-be28-be508c6f66e9
Record created2014-12-03
Record modified2016-05-09
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