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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 10(18), p. 7349-7358
DOI: 10.1039/c5cp07932b
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In search of non-conventional surface oxidic motifs of Cu on Au(111)
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Abstract
Using first-principles density-functional theory calculations, we systematically examine and analyze the detailed atomic structure and surface energetics of various oxidic motifs of Cu on Au(111), in search of new non-conventional, non-hexagonal surface oxidic structures in this system.